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

C30H26N4O10 — CID 6664585

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

(3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664585) has the molecular formula C30H26N4O10 and a molecular weight of 602.56 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664585
• Molecular Formula: C30H26N4O10
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.16
• IUPAC Name: (3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-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(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)[C@@H]43)[C@@H]2c2ccc(CO)o2)C1=O
• InChI: InChI=1S/C30H26N4O10/c1-13-8-22(36)25-19(28(13)37)11-18-16(26(25)23-7-4-15(12-35)44-23)5-6-17-24(18)30(39)32(29(17)38)14-9-20(33(40)41)27(31(2)3)21(10-14)34(42)43/h4-5,7-10,17-18,24,26,35H,6,11-12H2,1-3H3/t17-,18+,24-,26+/m0/s1
• InChIKey: UNDHZKYFTHAYPE-VTUGULTDSA-N
• XLogP: 3.29
• TPSA: 194.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664585) is (3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-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(c5cc([N+](=O)[O-])c(N(C)C)c([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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is UNDHZKYFTHAYPE-VTUGULTDSA-N. The full InChI is InChI=1S/C30H26N4O10/c1-13-8-22(36)25-19(28(13)37)11-18-16(26(25)23-7-4-15(12-35)44-23)5-6-17-24(18)30(39)32(29(17)38)14-9-20(33(40)41)27(31(2)3)21(10-14)34(42)43/h4-5,7-10,17-18,24,26,35H,6,11-12H2,1-3H3/t17-,18+,24-,26+/m0/s1.

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

(3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 602.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).