(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H22N2O8 — CID 6664583

About (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664583) has the molecular formula C28H22N2O8 and a molecular weight of 514.49 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-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-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664583
• Molecular Formula: C28H22N2O8
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.14
• IUPAC Name: (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]43)[C@@H]2c2ccc(CO)o2)C1=O
• InChI: InChI=1S/C28H22N2O8/c1-13-9-21(32)24-20(26(13)33)11-19-17(25(24)22-8-5-16(12-31)38-22)6-7-18-23(19)28(35)29(27(18)34)14-3-2-4-15(10-14)30(36)37/h2-6,8-10,18-19,23,25,31H,7,11-12H2,1H3/t18-,19+,23-,25+/m0/s1
• InChIKey: ZGEZOMOEROWTMS-DDOGDFNNSA-N
• XLogP: 3.31
• TPSA: 148.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-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-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664583) is (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-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-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-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-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]43)[C@@H]2c2ccc(CO)o2)C1=O.

What is the InChIKey of (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is ZGEZOMOEROWTMS-DDOGDFNNSA-N. The full InChI is InChI=1S/C28H22N2O8/c1-13-9-21(32)24-20(26(13)33)11-19-17(25(24)22-8-5-16(12-31)38-22)6-7-18-23(19)28(35)29(27(18)34)14-3-2-4-15(10-14)30(36)37/h2-6,8-10,18-19,23,25,31H,7,11-12H2,1H3/t18-,19+,23-,25+/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 514.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).