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

C30H24BrNO6 — CID 6662665

IUPAC(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
InChIInChI=1S/C30H24BrNO6/c1-2-38-24-12-15(8-11-22(24)33)25-17-9-10-18-26(30(37)32(29(18)36)16-6-4-3-5-7-16)19(17)13-20-27(25)23(34)14-21(31)28(20)35/h3-9,11-12,14,18-19,25-26,33H,2,10,13H2,1H3/t18-,19+,25-,26-/m0/s1
InChIKeyFDISIZOIPSQDRX-ORSSICPCSA-N
MW574.43 g/mol
LogP4.76
Rot. Bonds4

About (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-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-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662665) has the molecular formula C30H24BrNO6 and a molecular weight of 574.43 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-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-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6662665
Molecular FormulaC30H24BrNO6
Molecular Weight574.43 g/mol
Exact Mass573.08
IUPAC Name(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
InChIInChI=1S/C30H24BrNO6/c1-2-38-24-12-15(8-11-22(24)33)25-17-9-10-18-26(30(37)32(29(18)36)16-6-4-3-5-7-16)19(17)13-20-27(25)23(34)14-21(31)28(20)35/h3-9,11-12,14,18-19,25-26,33H,2,10,13H2,1H3/t18-,19+,25-,26-/m0/s1
InChIKeyFDISIZOIPSQDRX-ORSSICPCSA-N
XLogP4.76
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-2-(4-bromophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662673
(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
9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5049422
(3aS,6R,11aS,11bR)-6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664214
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3580497
3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6662582
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-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170921
(3aS,6R,11aS,11bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665734
(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662406
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662888

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-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-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662665) is (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-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-4-hydroxyphenyl)-2-phenyl-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-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is FDISIZOIPSQDRX-ORSSICPCSA-N. The full InChI is InChI=1S/C30H24BrNO6/c1-2-38-24-12-15(8-11-22(24)33)25-17-9-10-18-26(30(37)32(29(18)36)16-6-4-3-5-7-16)19(17)13-20-27(25)23(34)14-21(31)28(20)35/h3-9,11-12,14,18-19,25-26,33H,2,10,13H2,1H3/t18-,19+,25-,26-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-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-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 574.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).