(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H23BrN2O8 — CID 6661924

IUPAC(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
InChIInChI=1S/C30H23BrN2O8/c1-2-41-23-5-3-4-17(28(23)36)24-16-10-11-18-25(19(16)12-20-26(24)22(34)13-21(31)27(20)35)30(38)32(29(18)37)14-6-8-15(9-7-14)33(39)40/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3/t18-,19+,24+,25-/m0/s1
InChIKeyBGZVRDHVFPLZJK-MKTUGGFXSA-N
MW619.42 g/mol
LogP4.67
Rot. Bonds5

About (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661924) has the molecular formula C30H23BrN2O8 and a molecular weight of 619.42 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661924
Molecular FormulaC30H23BrN2O8
Molecular Weight619.42 g/mol
Exact Mass618.06
IUPAC Name(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
InChIInChI=1S/C30H23BrN2O8/c1-2-41-23-5-3-4-17(28(23)36)24-16-10-11-18-25(19(16)12-20-26(24)22(34)13-21(31)27(20)35)30(38)32(29(18)37)14-6-8-15(9-7-14)33(39)40/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3/t18-,19+,24+,25-/m0/s1
InChIKeyBGZVRDHVFPLZJK-MKTUGGFXSA-N
XLogP4.67
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278611
(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661905
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662190
2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4668633
4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5103285
9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4318865
9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4206152
6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4228335
9-bromo-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4101863
9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4127064
2-(4-acetylphenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5082231
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5130167

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661924) is (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-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)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is BGZVRDHVFPLZJK-MKTUGGFXSA-N. The full InChI is InChI=1S/C30H23BrN2O8/c1-2-41-23-5-3-4-17(28(23)36)24-16-10-11-18-25(19(16)12-20-26(24)22(34)13-21(31)27(20)35)30(38)32(29(18)37)14-6-8-15(9-7-14)33(39)40/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3/t18-,19+,24+,25-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 619.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).