(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H24ClNO5 — CID 6665555

About (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665555) has the molecular formula C31H24ClNO5 and a molecular weight of 525.99 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665555
• Molecular Formula: C31H24ClNO5
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.13
• IUPAC Name: (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5ccc(O)cc5Cl)C5=C(C[C@H]43)C(=O)C=C(C)C5=O)C2=O)cc1
• InChI: InChI=1S/C31H24ClNO5/c1-3-16-4-6-17(7-5-16)33-30(37)21-11-10-19-22(27(21)31(33)38)14-23-25(35)12-15(2)29(36)28(23)26(19)20-9-8-18(34)13-24(20)32/h3-10,12-13,21-22,26-27,34H,1,11,14H2,2H3/t21-,22+,26+,27-/m0/s1
• InChIKey: BRNDMTFLMVXFHA-BKNUMKMGSA-N
• XLogP: 5.32
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665555) is (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5ccc(O)cc5Cl)C5=C(C[C@H]43)C(=O)C=C(C)C5=O)C2=O)cc1.

What is the InChIKey of (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is BRNDMTFLMVXFHA-BKNUMKMGSA-N. The full InChI is InChI=1S/C31H24ClNO5/c1-3-16-4-6-17(7-5-16)33-30(37)21-11-10-19-22(27(21)31(33)38)14-23-25(35)12-15(2)29(36)28(23)26(19)20-9-8-18(34)13-24(20)32/h3-10,12-13,21-22,26-27,34H,1,11,14H2,2H3/t21-,22+,26+,27-/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 525.99 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).