Aschantin , CAS No.13060-15-6

CAS: 13060-15-6 Cat. No.: A1035604 Formula: C₂₂H₂₄O₇ Molecular Weight: 400.42 PubChem CID: 122643

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5

IUPAC Name

5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

InChIKey

ONDWGDNAFRAXCN-VUEDXXQZSA-N

INCHI

1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5

PubChem CID

122643

Molecular Weight

400.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Furanoid lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Furanoid lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanoid lignans
• Alternative Parents: Furofuran lignans Benzodioxoles Phenoxy compounds Methoxybenzenes Furofurans Anisoles Alkyl aryl ethers Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanoid lignan - Furofuran lignan skeleton - Benzodioxole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Furofuran - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Acetal - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 400.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 400.152 Da
• Monoisotopic Mass: 400.152 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 545.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 13060-15-6, the molecular formula is C22H24O7, and the molecular weight is 400.42 g/mol. InChIKey ONDWGDNAFRAXCN-VUEDXXQZSA-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.