(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

C41H41NO8 — CID 164616301

IUPAC(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](c3c[nH]c5ccc(OCc6ccc(C(C)(C)C)cc6)cc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C41H41NO8/c1-41(2,3)24-9-7-22(8-10-24)19-47-25-11-12-31-26(15-25)29(18-42-31)37-28-17-33-32(49-21-50-33)16-27(28)36(38-30(37)20-48-40(38)43)23-13-34(44-4)39(46-6)35(14-23)45-5/h7-18,30,36-38,42H,19-21H2,1-6H3/t30-,36-,37+,38+/m1/s1
InChIKeyQFFIPTSLHYHTKY-AEQTWNFXSA-N
MW675.78 g/mol
LogP7.87
Rot. Bonds8

About (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one (PubChem CID 164616301) has the molecular formula C41H41NO8 and a molecular weight of 675.78 g/mol. Its IUPAC name is (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
PubChem CID164616301
Molecular FormulaC41H41NO8
Molecular Weight675.78 g/mol
Exact Mass675.28
IUPAC Name(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](c3c[nH]c5ccc(OCc6ccc(C(C)(C)C)cc6)cc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C41H41NO8/c1-41(2,3)24-9-7-22(8-10-24)19-47-25-11-12-31-26(15-25)29(18-42-31)37-28-17-33-32(49-21-50-33)16-27(28)36(38-30(37)20-48-40(38)43)23-13-34(44-4)39(46-6)35(14-23)45-5/h7-18,30,36-38,42H,19-21H2,1-6H3/t30-,36-,37+,38+/m1/s1
InChIKeyQFFIPTSLHYHTKY-AEQTWNFXSA-N
XLogP7.87
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
The IUPAC name of (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one (CID 164616301) is (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one.
What is the SMILES notation for (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
The canonical SMILES for (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3c[nH]c5ccc(OCc6ccc(C(C)(C)C)cc6)cc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
The InChIKey is QFFIPTSLHYHTKY-AEQTWNFXSA-N. The full InChI is InChI=1S/C41H41NO8/c1-41(2,3)24-9-7-22(8-10-24)19-47-25-11-12-31-26(15-25)29(18-42-31)37-28-17-33-32(49-21-50-33)16-27(28)36(38-30(37)20-48-40(38)43)23-13-34(44-4)39(46-6)35(14-23)45-5/h7-18,30,36-38,42H,19-21H2,1-6H3/t30-,36-,37+,38+/m1/s1.
What are the key properties of (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one has a molecular weight of 675.78 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 164616301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).