(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H31NO7 — CID 6666507

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C=C(C)C(=O)[C@@]12C
InChIInChI=1S/C32H31NO7/c1-16-12-23(35)22-15-21-19(10-11-20-26(21)31(38)33(30(20)37)17-8-6-5-7-9-17)28(32(22,2)29(16)36)27-24(39-3)13-18(34)14-25(27)40-4/h5-10,12-14,20-22,26,28,34H,11,15H2,1-4H3/t20-,21+,22-,26-,28+,32+/m0/s1
InChIKeyXCKHWPKDHLBOGO-IIMJVNITSA-N
MW541.60 g/mol
LogP4.37
Rot. Bonds4

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666507) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6666507
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C=C(C)C(=O)[C@@]12C
InChIInChI=1S/C32H31NO7/c1-16-12-23(35)22-15-21-19(10-11-20-26(21)31(38)33(30(20)37)17-8-6-5-7-9-17)28(32(22,2)29(16)36)27-24(39-3)13-18(34)14-25(27)40-4/h5-10,12-14,20-22,26,28,34H,11,15H2,1-4H3/t20-,21+,22-,26-,28+,32+/m0/s1
InChIKeyXCKHWPKDHLBOGO-IIMJVNITSA-N
XLogP4.37
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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

3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6666582
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2,6a,8-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666443
methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 6666508
6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3660262
2-(4-benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4689497
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658467
(6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6612792
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656291
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6666591
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656284
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658221
(3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666517

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666507) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C=C(C)C(=O)[C@@]12C.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is XCKHWPKDHLBOGO-IIMJVNITSA-N. The full InChI is InChI=1S/C32H31NO7/c1-16-12-23(35)22-15-21-19(10-11-20-26(21)31(38)33(30(20)37)17-8-6-5-7-9-17)28(32(22,2)29(16)36)27-24(39-3)13-18(34)14-25(27)40-4/h5-10,12-14,20-22,26,28,34H,11,15H2,1-4H3/t20-,21+,22-,26-,28+,32+/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 541.60 g/mol, XLogP of 4.37, 4 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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).