(+/-)-Hypophyllanthin - ≥95% , CAS No.78215-54-0

CAS: 78215-54-0 Cat. No.: H982053 Formula: C₂₄H₃₀O₇ Molecular Weight: 430.49 PubChem CID: 71749431

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC

IUPAC Name

(7S,8S,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

InChIKey

LBJCUHLNHSKZBW-LZJOCLMNSA-N

INCHI

1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1

Isomeric SMILES

COC[C@H]1CC2=CC(=C3C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC

PubChem CID

71749431

Molecular Weight

430.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Aryltetralin lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryltetralin lignans
• Alternative Parents: Tetralins Dimethoxybenzenes Benzodioxoles Phenoxy compounds Anisoles Alkyl aryl ethers Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-aryltetralin lignan - Tetralin - Dimethoxybenzene - O-dimethoxybenzene - Benzodioxole - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Acetal - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.
• 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: 430.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 430.199 Da
• Monoisotopic Mass: 430.199 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 78215-54-0, the molecular formula is C24H30O7, and the molecular weight is 430.49 g/mol. InChIKey LBJCUHLNHSKZBW-LZJOCLMNSA-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.