(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C24H20ClNO6 — CID 6665840

IUPAC(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)NC(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O
InChIInChI=1S/C24H20ClNO6/c1-9-5-16(27)14-8-13-11(3-4-12-19(13)24(31)26-23(12)30)18(20(14)21(9)28)10-6-15(25)22(29)17(7-10)32-2/h3,5-7,12-13,18-19,29H,4,8H2,1-2H3,(H,26,30,31)/t12-,13+,18-,19-/m0/s1
InChIKeyMRJCFKGGBAFARQ-ATNYCFDYSA-N
MW453.88 g/mol
LogP2.77
Rot. Bonds2

About (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665840) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6665840
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)NC(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O
InChIInChI=1S/C24H20ClNO6/c1-9-5-16(27)14-8-13-11(3-4-12-19(13)24(31)26-23(12)30)18(20(14)21(9)28)10-6-15(25)22(29)17(7-10)32-2/h3,5-7,12-13,18-19,29H,4,8H2,1-2H3,(H,26,30,31)/t12-,13+,18-,19-/m0/s1
InChIKeyMRJCFKGGBAFARQ-ATNYCFDYSA-N
XLogP2.77
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
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'}

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Related Compounds

(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665815
(3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665817
6-(4-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5140103
6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204928
(3aS,6R,11aS,11bR)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663940
6-(2-chloro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278159
9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4608367
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664296
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665852
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666182
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665080
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665840) is (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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)NC(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is MRJCFKGGBAFARQ-ATNYCFDYSA-N. The full InChI is InChI=1S/C24H20ClNO6/c1-9-5-16(27)14-8-13-11(3-4-12-19(13)24(31)26-23(12)30)18(20(14)21(9)28)10-6-15(25)22(29)17(7-10)32-2/h3,5-7,12-13,18-19,29H,4,8H2,1-2H3,(H,26,30,31)/t12-,13+,18-,19-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 453.88 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).