(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H32N2O6 — CID 6657304

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2c(O)cccc2OC)C1=O
InChIInChI=1S/C31H32N2O6/c1-4-15-32-27(35)19-14-13-18-20(24(19)29(32)37)16-21-28(36)33(17-9-6-5-7-10-17)30(38)31(21,2)26(18)25-22(34)11-8-12-23(25)39-3/h5-13,19-21,24,26,34H,4,14-16H2,1-3H3/t19-,20+,21-,24-,26+,31+/m0/s1
InChIKeyHULHFFLWNLFVEO-SQISKWMYSA-N
MW528.61 g/mol
LogP4.04
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6657304) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6657304
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2c(O)cccc2OC)C1=O
InChIInChI=1S/C31H32N2O6/c1-4-15-32-27(35)19-14-13-18-20(24(19)29(32)37)16-21-28(36)33(17-9-6-5-7-10-17)30(38)31(21,2)26(18)25-22(34)11-8-12-23(25)39-3/h5-13,19-21,24,26,34H,4,14-16H2,1-3H3/t19-,20+,21-,24-,26+,31+/m0/s1
InChIKeyHULHFFLWNLFVEO-SQISKWMYSA-N
XLogP4.04
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656546
6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3675368
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660040
2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3682383
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6656308
6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3574853
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656506
(3aS,6S,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659242
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659029
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658573
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657076
(3aS,6R,6aS,9aR,10aS,10bR)-2-ethyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659811

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6657304) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2c(O)cccc2OC)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is HULHFFLWNLFVEO-SQISKWMYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-4-15-32-27(35)19-14-13-18-20(24(19)29(32)37)16-21-28(36)33(17-9-6-5-7-10-17)30(38)31(21,2)26(18)25-22(34)11-8-12-23(25)39-3/h5-13,19-21,24,26,34H,4,14-16H2,1-3H3/t19-,20+,21-,24-,26+,31+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 528.61 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6657304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).