Isoneorautenol

HCID 73649

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Basic information

CAS: 98755-24-9
Standard SMILES: CC1(C)C=Cc2cc3c(cc2O1)OC1c2ccc(O)cc2OCC31
InChIKey: WTKJOOHYNMPGLE-UHFFFAOYSA-N
Molecular formula: C20H18O4
Average molar mass: 322.4 g/mol
Monoisotopic mass: 322.12050905

Overview

Isothymusin has been reported in Erythrina sigmoidea, Erythrina abyssinica, and other organisms with data available.

Names & identifiers

Preferred name: Isoneorautenol
IUPAC: 7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

Names & synonyms

Isoneorautenol98755-24-97,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol3-Hydroxy-6'',6''-dimethylpyrano(2'',3'':9,8)pterocarpan3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpan7,7-dimethyl-8,12,20-trioxapentacyclo(11.8.0.02,11.04,9.014,19)henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-olRefChem:149576(-)-Isoneorautenol6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-6H,10H-Furo(3,2-c:4,5-g')bis(1)benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-DTXSID30913093XI161825

Show more names

(6?R,13?R)-6?,13?-Dihydro-10,10-dimethyl-6H,10H-furo[3,2-c:4,5-g?]bis[1]benzopyran-3-ol10,10-Dimethyl-6a,13a-dihydro-6H,10H-pyrano[3',2':5,6][1]benzofuro[3,2-c][1]benzopyran-3-ol

Database identifiers

CAS: 98755-24-9、98755-25-0
PubChem CID: 73649
DTXSID: DTXSID30913093
ChEMBL: CHEMBL1098729

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 24
Formal charge: 0
Complexity: 530

Experimental & physicochemical properties

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Compound notes

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