(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C43H37NO7S — CID 6661486

IUPAC(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C43H37NO7S/c1-50-35-20-25(21-36(51-2)40(35)47)15-18-33-29-16-17-30-38(42(49)44(41(30)48)24-28-14-9-19-52-28)32(29)22-34-39(46)31(26-10-5-3-6-11-26)23-37(45)43(33,34)27-12-7-4-8-13-27/h3-16,18-21,23,30,32-34,38,47H,17,22,24H2,1-2H3/t30-,32+,33-,34-,38-,43-/m0/s1
InChIKeyJYNCBRILDJTCCT-OUXFLYBMSA-N
MW711.84 g/mol
LogP7.04
Rot. Bonds8

About (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661486) has the molecular formula C43H37NO7S and a molecular weight of 711.84 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661486
Molecular FormulaC43H37NO7S
Molecular Weight711.84 g/mol
Exact Mass711.23
IUPAC Name(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C43H37NO7S/c1-50-35-20-25(21-36(51-2)40(35)47)15-18-33-29-16-17-30-38(42(49)44(41(30)48)24-28-14-9-19-52-28)32(29)22-34-39(46)31(26-10-5-3-6-11-26)23-37(45)43(33,34)27-12-7-4-8-13-27/h3-16,18-21,23,30,32-34,38,47H,17,22,24H2,1-2H3/t30-,32+,33-,34-,38-,43-/m0/s1
InChIKeyJYNCBRILDJTCCT-OUXFLYBMSA-N
XLogP7.04
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4218688
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4287609
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 4161137
methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 3578163
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6661511
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660878
6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670331
6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099331
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4591347
4-[(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6661481
8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3517561
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661467

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661486) is (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O.
What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is JYNCBRILDJTCCT-OUXFLYBMSA-N. The full InChI is InChI=1S/C43H37NO7S/c1-50-35-20-25(21-36(51-2)40(35)47)15-18-33-29-16-17-30-38(42(49)44(41(30)48)24-28-14-9-19-52-28)32(29)22-34-39(46)31(26-10-5-3-6-11-26)23-37(45)43(33,34)27-12-7-4-8-13-27/h3-16,18-21,23,30,32-34,38,47H,17,22,24H2,1-2H3/t30-,32+,33-,34-,38-,43-/m0/s1.
What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 711.84 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).