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

C31H26BrNO6 — CID 6664611

IUPAC(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)[C@@H]2c2ccccc2OCCO)C1=O
InChIInChI=1S/C31H26BrNO6/c1-16-14-24(35)28-23(29(16)36)15-22-19(26(28)20-4-2-3-5-25(20)39-13-12-34)10-11-21-27(22)31(38)33(30(21)37)18-8-6-17(32)7-9-18/h2-10,14,21-22,26-27,34H,11-13,15H2,1H3/t21-,22+,26+,27-/m0/s1
InChIKeyZXBUNWNSEYRNQO-BKNUMKMGSA-N
MW588.45 g/mol
LogP4.45
Rot. Bonds5

About (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664611) has the molecular formula C31H26BrNO6 and a molecular weight of 588.45 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-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)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664611
Molecular FormulaC31H26BrNO6
Molecular Weight588.45 g/mol
Exact Mass587.09
IUPAC Name(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)[C@@H]2c2ccccc2OCCO)C1=O
InChIInChI=1S/C31H26BrNO6/c1-16-14-24(35)28-23(29(16)36)15-22-19(26(28)20-4-2-3-5-25(20)39-13-12-34)10-11-21-27(22)31(38)33(30(21)37)18-8-6-17(32)7-9-18/h2-10,14,21-22,26-27,34H,11-13,15H2,1H3/t21-,22+,26+,27-/m0/s1
InChIKeyZXBUNWNSEYRNQO-BKNUMKMGSA-N
XLogP4.45
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4139665
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664619
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
(3aS,6R,11aS,11bR)-2-tert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664614
2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3523823
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666151
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6663113
2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5092456
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663107
methyl 9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4228332
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-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)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664611) is (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-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,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-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)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-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(c5ccc(Br)cc5)C(=O)[C@@H]43)[C@@H]2c2ccccc2OCCO)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ZXBUNWNSEYRNQO-BKNUMKMGSA-N. The full InChI is InChI=1S/C31H26BrNO6/c1-16-14-24(35)28-23(29(16)36)15-22-19(26(28)20-4-2-3-5-25(20)39-13-12-34)10-11-21-27(22)31(38)33(30(21)37)18-8-6-17(32)7-9-18/h2-10,14,21-22,26-27,34H,11-13,15H2,1H3/t21-,22+,26+,27-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 588.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).