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

C36H29N3O8 — CID 6660176

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]31)[C@@H]2C1=COc2ccc(O)cc2C1
InChIInChI=1S/C36H29N3O8/c1-36-28(33(42)38(35(36)44)21-5-3-2-4-6-21)17-27-25(31(36)20-15-19-16-24(40)11-14-29(19)47-18-20)12-13-26-30(27)34(43)37(32(26)41)22-7-9-23(10-8-22)39(45)46/h2-12,14,16,18,26-28,30-31,40H,13,15,17H2,1H3/t26-,27+,28-,30-,31-,36+/m0/s1
InChIKeyNNRRVIXYYXPQPC-OJSJXRNFSA-N
MW631.64 g/mol
LogP5.09
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6660176) has the molecular formula C36H29N3O8 and a molecular weight of 631.64 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6660176
Molecular FormulaC36H29N3O8
Molecular Weight631.64 g/mol
Exact Mass631.20
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]31)[C@@H]2C1=COc2ccc(O)cc2C1
InChIInChI=1S/C36H29N3O8/c1-36-28(33(42)38(35(36)44)21-5-3-2-4-6-21)17-27-25(31(36)20-15-19-16-24(40)11-14-29(19)47-18-20)12-13-26-30(27)34(43)37(32(26)41)22-7-9-23(10-8-22)39(45)46/h2-12,14,16,18,26-28,30-31,40H,13,15,17H2,1H3/t26-,27+,28-,30-,31-,36+/m0/s1
InChIKeyNNRRVIXYYXPQPC-OJSJXRNFSA-N
XLogP5.09
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3550685
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660214
(3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660178
4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3602149
8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4104196
6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4129068
6-(4-hydroxynaphthalen-1-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5105462
6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4080544
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656642
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4299561
(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640818
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648053

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6660176) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]31)[C@@H]2C1=COc2ccc(O)cc2C1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is NNRRVIXYYXPQPC-OJSJXRNFSA-N. The full InChI is InChI=1S/C36H29N3O8/c1-36-28(33(42)38(35(36)44)21-5-3-2-4-6-21)17-27-25(31(36)20-15-19-16-24(40)11-14-29(19)47-18-20)12-13-26-30(27)34(43)37(32(26)41)22-7-9-23(10-8-22)39(45)46/h2-12,14,16,18,26-28,30-31,40H,13,15,17H2,1H3/t26-,27+,28-,30-,31-,36+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-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-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 631.64 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6660176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).