Thuriferic acid

Substructure search Find similar structures

Basic information

CAS: 120090-82-6
Standard SMILES: C=C1C(=O)c2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O)OCO3
InChIKey: HLSXUNBUCPHTDA-MRTLOADZSA-N
Molecular formula: C22H20O8
Average molar mass: 412.4 g/mol
Monoisotopic mass: 412.11581759

Names & identifiers

Preferred name: Thuriferic acid
IUPAC: (7S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid

Names & synonyms

Thuriferic acid120090-82-6NSC627278(7S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acidDTXSID70923217NSC-627278NCI60_008665(6S)-7-Methylidene-8-oxo-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid7-Methylidene-8-oxo-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid

Database identifiers

CAS: 120090-82-6
PubChem CID: 362872
DTXSID: DTXSID70923217

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 101 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 679

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…