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

C35H29NO6 — CID 6666211

About (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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 6666211) has the molecular formula C35H29NO6 and a molecular weight of 559.62 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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: 6666211
• Molecular Formula: C35H29NO6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.20
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C35H29NO6/c1-18-16-28(39)26-17-25-23(31(32(26)33(18)40)30-22-5-3-2-4-20(22)8-13-27(30)38)11-12-24-29(25)35(42)36(34(24)41)15-14-19-6-9-21(37)10-7-19/h2-11,13,16,24-25,29,31,37-38H,12,14-15,17H2,1H3/t24-,25+,29-,31+/m0/s1
• InChIKey: WLULFCHHJTWOBZ-XQBUTSBISA-N
• XLogP: 4.92
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	4.92
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-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666211) is (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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](c1c(O)ccc3ccccc13)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-(2-hydroxynaphthalen-1-yl)-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 WLULFCHHJTWOBZ-XQBUTSBISA-N. The full InChI is InChI=1S/C35H29NO6/c1-18-16-28(39)26-17-25-23(31(32(26)33(18)40)30-22-5-3-2-4-20(22)8-13-27(30)38)11-12-24-29(25)35(42)36(34(24)41)15-14-19-6-9-21(37)10-7-19/h2-11,13,16,24-25,29,31,37-38H,12,14-15,17H2,1H3/t24-,25+,29-,31+/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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 559.62 g/mol, XLogP of 4.92, 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-(2-hydroxynaphthalen-1-yl)-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 6666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).