(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H26ClNO6 — CID 6665109

About (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665109) has the molecular formula C31H26ClNO6 and a molecular weight of 544.00 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665109
• Molecular Formula: C31H26ClNO6
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.14
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(Cl)ccc1O)C1=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C31H26ClNO6/c1-15-12-25(36)23-14-21-19(26(28(23)29(15)37)22-13-17(32)4-9-24(22)35)7-8-20-27(21)31(39)33(30(20)38)11-10-16-2-5-18(34)6-3-16/h2-7,9,12-13,20-21,26-27,34-35H,8,10-11,14H2,1H3/t20-,21+,26+,27-/m0/s1
• InChIKey: NTLYXELDHJGLDK-BEYVDOMISA-N
• XLogP: 4.42
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665109) is (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(Cl)ccc1O)C1=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is NTLYXELDHJGLDK-BEYVDOMISA-N. The full InChI is InChI=1S/C31H26ClNO6/c1-15-12-25(36)23-14-21-19(26(28(23)29(15)37)22-13-17(32)4-9-24(22)35)7-8-20-27(21)31(39)33(30(20)38)11-10-16-2-5-18(34)6-3-16/h2-7,9,12-13,20-21,26-27,34-35H,8,10-11,14H2,1H3/t20-,21+,26+,27-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 544.00 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).