(4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one

C17H23NO4 — CID 163281906

IUPAC(4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one
SMILESCc1ccc(O)c(O)c1[C@]12CCNC(C)C1(O)CCC(=O)C2
InChIInChI=1S/C17H23NO4/c1-10-3-4-13(20)15(21)14(10)16-7-8-18-11(2)17(16,22)6-5-12(19)9-16/h3-4,11,18,20-22H,5-9H2,1-2H3/t11?,16-,17?/m1/s1
InChIKeyMXFGJSSGRJLGCZ-PCHQZIJMSA-N
MW305.37 g/mol
LogP1.51
Rot. Bonds1

About (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one

(4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one (PubChem CID 163281906) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one
PubChem CID163281906
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one
SMILESCc1ccc(O)c(O)c1[C@]12CCNC(C)C1(O)CCC(=O)C2
InChIInChI=1S/C17H23NO4/c1-10-3-4-13(20)15(21)14(10)16-7-8-18-11(2)17(16,22)6-5-12(19)9-16/h3-4,11,18,20-22H,5-9H2,1-2H3/t11?,16-,17?/m1/s1
InChIKeyMXFGJSSGRJLGCZ-PCHQZIJMSA-N
XLogP1.51
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one (CID 163281906) is (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one is Cc1ccc(O)c(O)c1[C@]12CCNC(C)C1(O)CCC(=O)C2.
What is the InChIKey of (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one?
The InChIKey is MXFGJSSGRJLGCZ-PCHQZIJMSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10-3-4-13(20)15(21)14(10)16-7-8-18-11(2)17(16,22)6-5-12(19)9-16/h3-4,11,18,20-22H,5-9H2,1-2H3/t11?,16-,17?/m1/s1.
What are the key properties of (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one?
(4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one has a molecular weight of 305.37 g/mol, XLogP of 1.51, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-2,3,4,5,7,8-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 163281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).