(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C43H34N2O7 — CID 6660746

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C43H34N2O7/c1-2-10-26-13-9-16-32(39(26)47)38-30-21-22-31-37(42(50)44(41(31)49)28-17-19-29(20-18-28)45(51)52)34(30)23-35-40(48)33(25-11-5-3-6-12-25)24-36(46)43(35,38)27-14-7-4-8-15-27/h2-9,11-21,24,31,34-35,37-38,47H,1,10,22-23H2/t31-,34+,35-,37-,38+,43-/m0/s1
InChIKeyPSIZPXMLBJJSBA-BEXHOALYSA-N
MW690.75 g/mol
LogP7.06
Rot. Bonds7

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660746) has the molecular formula C43H34N2O7 and a molecular weight of 690.75 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660746
Molecular FormulaC43H34N2O7
Molecular Weight690.75 g/mol
Exact Mass690.24
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C43H34N2O7/c1-2-10-26-13-9-16-32(39(26)47)38-30-21-22-31-37(42(50)44(41(31)49)28-17-19-29(20-18-28)45(51)52)34(30)23-35-40(48)33(25-11-5-3-6-12-25)24-36(46)43(35,38)27-14-7-4-8-15-27/h2-9,11-21,24,31,34-35,37-38,47H,1,10,22-23H2/t31-,34+,35-,37-,38+,43-/m0/s1
InChIKeyPSIZPXMLBJJSBA-BEXHOALYSA-N
XLogP7.06
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-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

(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660728
6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3551579
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3627159
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-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 6660327
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660354
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660392
(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
(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-acetylphenyl)-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4590601
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661693
8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4517504
2-(4-anilinophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3293407

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660746) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is PSIZPXMLBJJSBA-BEXHOALYSA-N. The full InChI is InChI=1S/C43H34N2O7/c1-2-10-26-13-9-16-32(39(26)47)38-30-21-22-31-37(42(50)44(41(31)49)28-17-19-29(20-18-28)45(51)52)34(30)23-35-40(48)33(25-11-5-3-6-12-25)24-36(46)43(35,38)27-14-7-4-8-15-27/h2-9,11-21,24,31,34-35,37-38,47H,1,10,22-23H2/t31-,34+,35-,37-,38+,43-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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 690.75 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-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 6660746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).