(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

C24H20BrNO6 — CID 6662888

IUPAC(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
InChIInChI=1S/C24H20BrNO6/c1-26-23(30)12-5-4-11-13(20(12)24(26)31)8-14-21(17(28)9-15(25)22(14)29)19(11)10-3-6-16(27)18(7-10)32-2/h3-4,6-7,9,12-13,19-20,27H,5,8H2,1-2H3/t12-,13+,19-,20-/m0/s1
InChIKeyDVKFSDMETFIKLL-RNWGTBAESA-N
MW498.33 g/mol
LogP2.79
Rot. Bonds2

About (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

(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 (PubChem CID 6662888) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6662888
Molecular FormulaC24H20BrNO6
Molecular Weight498.33 g/mol
Exact Mass497.05
IUPAC Name(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
InChIInChI=1S/C24H20BrNO6/c1-26-23(30)12-5-4-11-13(20(12)24(26)31)8-14-21(17(28)9-15(25)22(14)29)19(11)10-3-6-16(27)18(7-10)32-2/h3-4,6-7,9,12-13,19-20,27H,5,8H2,1-2H3/t12-,13+,19-,20-/m0/s1
InChIKeyDVKFSDMETFIKLL-RNWGTBAESA-N
XLogP2.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 52.79
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'}

Analyze (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 with MolForge

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Related Compounds

(3aS,6S,11aS,11bR)-9-bromo-6-(4-hydroxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662432
(3aS,6R,11aS,11bR)-9-bromo-2-ethyl-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662395
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
6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3315523
(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-3,5-dimethoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662738
(3aS,6R,11aS,11bR)-9-bromo-2-ethyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662737
(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-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662665
6-(3-ethoxy-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3602348
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664425
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662402

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C)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-(4-hydroxy-3-methoxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is DVKFSDMETFIKLL-RNWGTBAESA-N. The full InChI is InChI=1S/C24H20BrNO6/c1-26-23(30)12-5-4-11-13(20(12)24(26)31)8-14-21(17(28)9-15(25)22(14)29)19(11)10-3-6-16(27)18(7-10)32-2/h3-4,6-7,9,12-13,19-20,27H,5,8H2,1-2H3/t12-,13+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.33 g/mol, XLogP of 2.79, 2 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-(4-hydroxy-3-methoxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).