10-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

HCID 2363

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Basic information

CAS: 299431-00-8
Standard SMILES: COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC
InChIKey: HLBPOYVRLSXWJJ-UHFFFAOYSA-N
Molecular formula: C22H22O8
Average molar mass: 414.4 g/mol
Monoisotopic mass: 414.13146766

Overview

β-peltatin has been reported in Podophyllum peltatum with data available.

Names & identifiers

Preferred name: 10-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
IUPAC: 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Names & synonyms

299431-00-8MLS002702982NSC659372SCHEMBL516628CHEMBL1435754DTXSID00871732HLBPOYVRLSXWJJ-UHFFFAOYSA-NAKOS024322664NCGC00095966-01NCGC00095966-0210-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-oneSMR001566792

Show more names

10-HO-5-(3,4,5-TRI-MEO-PH)-4H-5AH-FURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6-ONE10-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one10-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one #4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one5,8,8a,9-Tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3a(2),4a(2):6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneNaphtho(2,3-d)-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactoneNCGC00095966-03!4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Database identifiers

CAS: 299431-00-8
PubChem CID: 2363
DTXSID: DTXSID00871732
ChEMBL: CHEMBL1435754

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 92.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 30
Formal charge: 0
Complexity: 629

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