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

C51H43NO8 — CID 6661121

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)C(c6ccccc6)=CC(=O)[C@@]4(c4ccccc4)[C@H]5c4ccc(O)cc4OC)C3=O)cc2)c1
InChIInChI=1S/C51H43NO8/c1-58-36-21-25-43(59-2)32(26-36)17-14-30-15-18-34(19-16-30)52-49(56)39-24-23-37-41(46(39)50(52)57)28-42-48(55)40(31-10-6-4-7-11-31)29-45(54)51(42,33-12-8-5-9-13-33)47(37)38-22-20-35(53)27-44(38)60-3/h4-23,25-27,29,39,41-42,46-47,53H,24,28H2,1-3H3/t39-,41+,42-,46-,47+,51-/m0/s1
InChIKeyWLTBIPOQJVNMQT-UHIFNGSXSA-N
MW797.90 g/mol
LogP8.62
Rot. Bonds9

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

(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661121) has the molecular formula C51H43NO8 and a molecular weight of 797.90 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661121
Molecular FormulaC51H43NO8
Molecular Weight797.90 g/mol
Exact Mass797.30
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)C(c6ccccc6)=CC(=O)[C@@]4(c4ccccc4)[C@H]5c4ccc(O)cc4OC)C3=O)cc2)c1
InChIInChI=1S/C51H43NO8/c1-58-36-21-25-43(59-2)32(26-36)17-14-30-15-18-34(19-16-30)52-49(56)39-24-23-37-41(46(39)50(52)57)28-42-48(55)40(31-10-6-4-7-11-31)29-45(54)51(42,33-12-8-5-9-13-33)47(37)38-22-20-35(53)27-44(38)60-3/h4-23,25-27,29,39,41-42,46-47,53H,24,28H2,1-3H3/t39-,41+,42-,46-,47+,51-/m0/s1
InChIKeyWLTBIPOQJVNMQT-UHIFNGSXSA-N
XLogP8.62
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 58.62
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4200876
2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170360
6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5155140
2-(4-acetylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549824
2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4129074
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-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 6661125
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099338
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660576
3-[6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5056142
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-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 6660441
2-(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5199594
2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3474195

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661121) is (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-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,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)C(c6ccccc6)=CC(=O)[C@@]4(c4ccccc4)[C@H]5c4ccc(O)cc4OC)C3=O)cc2)c1.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is WLTBIPOQJVNMQT-UHIFNGSXSA-N. The full InChI is InChI=1S/C51H43NO8/c1-58-36-21-25-43(59-2)32(26-36)17-14-30-15-18-34(19-16-30)52-49(56)39-24-23-37-41(46(39)50(52)57)28-42-48(55)40(31-10-6-4-7-11-31)29-45(54)51(42,33-12-8-5-9-13-33)47(37)38-22-20-35(53)27-44(38)60-3/h4-23,25-27,29,39,41-42,46-47,53H,24,28H2,1-3H3/t39-,41+,42-,46-,47+,51-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 797.90 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).