Solstitialin deriv 4700

HCID 336809

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Basic information

CAS: 22738-70-1
Standard SMILES: C=C1CCC2C(OC(=O)C2(O)CO)C2C(=C)C(O)CC12
InChIKey: LWOZDCFSMDBOSA-UHFFFAOYSA-N
Molecular formula: C15H20O5
Average molar mass: 280.32 g/mol
Monoisotopic mass: 280.13107373

Overview

Solstitialin deriv 4700 has been reported in Centaurea solstitialis with data available.

Names & identifiers

Preferred name: Solstitialin deriv 4700
IUPAC: 3,8-dihydroxy-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Names & synonyms

SOLSTITIALIN DERIV 47003,8-dihydroxy-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-oneSCHEMBL12459117DTXSID90945411NSC3522643,8-Dihydroxy-3-(hydroxymethyl)-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-oneGuaia-4(15), 3.beta.,6.alpha.,11,13-tetrahydroxy-, .gamma.-lactone, (11R)-Azuleno[4, decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)-, [3R-(3.alpha.,3a.alpha.,6a.alpha.,8.beta.,9a.alpha.,9b.beta.)]-

Database identifiers

CAS: 22738-70-1
PubChem CID: 336809
DTXSID: DTXSID90945411

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 87 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 485

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