(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole

C23H26O7 — CID 154706886

IUPAC(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3CO[C@@H](OC)[C@H]32)OCO4)cc(OC)c1OC
InChIInChI=1S/C23H26O7/c1-24-18-7-13(8-19(25-2)22(18)26-3)20-15-9-17-16(29-11-30-17)6-12(15)5-14-10-28-23(27-4)21(14)20/h6-9,14,20-21,23H,5,10-11H2,1-4H3/t14-,20+,21+,23+/m0/s1
InChIKeyHLRRZIJTAGQQNC-JFFTYCRQSA-N
MW414.45 g/mol
LogP3.36
Rot. Bonds5

About (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole

(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole (PubChem CID 154706886) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole.

Molecular Properties

Compound Name(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole
PubChem CID154706886
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3CO[C@@H](OC)[C@H]32)OCO4)cc(OC)c1OC
InChIInChI=1S/C23H26O7/c1-24-18-7-13(8-19(25-2)22(18)26-3)20-15-9-17-16(29-11-30-17)6-12(15)5-14-10-28-23(27-4)21(14)20/h6-9,14,20-21,23H,5,10-11H2,1-4H3/t14-,20+,21+,23+/m0/s1
InChIKeyHLRRZIJTAGQQNC-JFFTYCRQSA-N
XLogP3.36
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole with MolForge

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Related Compounds

(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
CID 90672205
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
8-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 14072855

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole?
The IUPAC name of (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole (CID 154706886) is (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole.
What is the SMILES notation for (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole?
The canonical SMILES for (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole is COc1cc([C@@H]2c3cc4c(cc3C[C@H]3CO[C@@H](OC)[C@H]32)OCO4)cc(OC)c1OC.
What is the InChIKey of (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole?
The InChIKey is HLRRZIJTAGQQNC-JFFTYCRQSA-N. The full InChI is InChI=1S/C23H26O7/c1-24-18-7-13(8-19(25-2)22(18)26-3)20-15-9-17-16(29-11-30-17)6-12(15)5-14-10-28-23(27-4)21(14)20/h6-9,14,20-21,23H,5,10-11H2,1-4H3/t14-,20+,21+,23+/m0/s1.
What are the key properties of (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole?
(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole has a molecular weight of 414.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole is sourced from PubChem (CID 154706886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).