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

C32H31NO5S — CID 6666487

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666487) has the molecular formula C32H31NO5S and a molecular weight of 541.67 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666487
• Molecular Formula: C32H31NO5S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.19
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C=C(C)C(=O)[C@@]23C)c1O
• InChI: InChI=1S/C32H31NO5S/c1-4-7-18-8-5-10-22(28(18)35)27-20-11-12-21-26(31(38)33(30(21)37)16-19-9-6-13-39-19)23(20)15-24-25(34)14-17(2)29(36)32(24,27)3/h4-6,8-11,13-14,21,23-24,26-27,35H,1,7,12,15-16H2,2-3H3/t21-,23+,24-,26-,27+,32+/m0/s1
• InChIKey: PDHVHDFEOBWXFL-OOMPXMEMSA-N
• XLogP: 5.14
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666487) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C=C(C)C(=O)[C@@]23C)c1O.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is PDHVHDFEOBWXFL-OOMPXMEMSA-N. The full InChI is InChI=1S/C32H31NO5S/c1-4-7-18-8-5-10-22(28(18)35)27-20-11-12-21-26(31(38)33(30(21)37)16-19-9-6-13-39-19)23(20)15-24-25(34)14-17(2)29(36)32(24,27)3/h4-6,8-11,13-14,21,23-24,26-27,35H,1,7,12,15-16H2,2-3H3/t21-,23+,24-,26-,27+,32+/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 541.67 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)-6a,8-dimethyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).