Thermorubin , CAS No.37577-75-6

CAS: 37577-75-6 Cat. No.: T1280853 PubChem CID: 5458199

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C2C(=CC3=CC(=C(C(=C31)OC)C(=O)C=C(C4=CC=CC=C4O)O)CC(=O)O)C=C5C=C(OC(=O)C5=C2O)C(=O)OC
• IUPAC Name: 2-[12-hydroxy-9-[(Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-1-oxonaphtho[3,2-g]isochromen-8-yl]acetic acid
• InChIKey: GGEDVBUCHDZLTH-MOSHPQCFSA-N
• INCHI: 1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
• Isomeric SMILES: COC1=C2C(=CC3=CC(=C(C(=C31)OC)C(=O)/C=C(/C4=CC=CC=C4O)\O)CC(=O)O)C=C5C=C(OC(=O)C5=C2O)C(=O)OC
• Alternate CAS: 11006-83-0,37577-75-6
• PubChem CID: 5458199
• MeSH Entry Terms: thermorubin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans
      • Subclass Naphthopyranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Naphthopyranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyranones
• Alternative Parents: Anthracenes Hydroxycinnamic acids and derivatives Isocoumarins and derivatives Naphthols and derivatives 2-benzopyrans Anisoles Aryl ketones Styrenes Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Enones Methyl esters Vinylogous acids Heteroaromatic compounds Acryloyl compounds Lactones Enols Carboxylic acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyranone - Anthracene - Hydroxycinnamic acid or derivatives - Isocoumarin - 1-naphthol - Benzopyran - 2-benzopyran - Anisole - Aryl ketone - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Pyran - Alpha,beta-unsaturated ketone - Vinylogous acid - Methyl ester - Acryloyl-group - Enone - Heteroaromatic compound - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Ether - Enol - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.
• External Descriptors: dicarboxylic acid monoester - methyl ester - naphthoisochromene

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 600.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 600.127 Da
• Monoisotopic Mass: 600.127 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 37577-75-6. InChIKey GGEDVBUCHDZLTH-MOSHPQCFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.