(S)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol

HCID 688014

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Basic information

CAS: 57231-31-9
Standard SMILES: CN1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: VHRSWCTVFBWHKE-ZDUSSCGKSA-N
Molecular formula: C17H19NO4
Average molar mass: 301.34 g/mol
Monoisotopic mass: 301.13140809

Names & identifiers

Preferred name: (S)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol
IUPAC: (1S)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol

Names & synonyms

57231-31-9(+)-LaudanosolineSCHEMBL29617590VHRSWCTVFBWHKE-ZDUSSCGKSA-NDTXSID701316473(1S)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diolDB-290231NS00053294(S)-1-[(3,4-dihydroxyphenyl)methyl ]-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol

Database identifiers

CAS: 57231-31-9
PubChem CID: 688014
DTXSID: DTXSID701316473
EC Number: 260-635-6
Nikkaji: J294.547I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 380

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