Dihydromollugin - ≥97% , CAS No.60657-93-4

CAS: 60657-93-4 Cat. No.: D1326323 PubChem CID: 10779560

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
• IUPAC Name: methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
• InChIKey: AKPYYGWMASCNAF-UHFFFAOYSA-N
• INCHI: 1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3
• Isomeric SMILES: CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
• PubChem CID: 10779560

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenecarboxylic acids 2,2-dimethyl-1-benzopyrans Naphthols and derivatives Salicylic acid and derivatives Phenols Alkyl aryl ethers Pyrans Vinylogous acids Methyl esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - 2-naphthalenecarboxylic acid or derivatives - 2-naphthalenecarboxylic acid - 2,2-dimethyl-1-benzopyran - 1-naphthol - Naphthalene - Chromane - Benzopyran - Salicylic acid or derivatives - 1-benzopyran - Phenol - Alkyl aryl ether - Pyran - Benzenoid - Methyl ester - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: Not available

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: 286.320 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 286.121 Da
• Monoisotopic Mass: 286.121 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1