(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C23H28ClNO3 — CID 7353967

IUPAC(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C23H28ClNO3/c1-28-21-14-17(7-10-20(21)26)22-19-4-2-3-11-23(19,27)12-13-25(22)15-16-5-8-18(24)9-6-16/h5-10,14,19,22,26-27H,2-4,11-13,15H2,1H3/t19-,22-,23+/m1/s1
InChIKeyHAZRINAWSLTYFD-PTUXOGIPSA-N
MW401.93 g/mol
LogP4.92
Rot. Bonds4

About (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 7353967) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID7353967
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C23H28ClNO3/c1-28-21-14-17(7-10-20(21)26)22-19-4-2-3-11-23(19,27)12-13-25(22)15-16-5-8-18(24)9-6-16/h5-10,14,19,22,26-27H,2-4,11-13,15H2,1H3/t19-,22-,23+/m1/s1
InChIKeyHAZRINAWSLTYFD-PTUXOGIPSA-N
XLogP4.92
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 7353967) is (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is HAZRINAWSLTYFD-PTUXOGIPSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-28-21-14-17(7-10-20(21)26)22-19-4-2-3-11-23(19,27)12-13-25(22)15-16-5-8-18(24)9-6-16/h5-10,14,19,22,26-27H,2-4,11-13,15H2,1H3/t19-,22-,23+/m1/s1.
What are the key properties of (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 401.93 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 7353967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).