methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate

C15H19NO6 — CID 11130657

IUPACmethyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)C1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C15H19NO6/c1-20-10-6-8-4-5-16-12(9(8)7-11(10)21-2)13(17)14(18)15(19)22-3/h6-7,13-14,17-18H,4-5H2,1-3H3/t13-,14+/m0/s1
InChIKeyXCDYAZROKDBRCU-UONOGXRCSA-N
MW309.32 g/mol
LogP-0.06
Rot. Bonds5

About methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate

methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate (PubChem CID 11130657) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate
PubChem CID11130657
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)C1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C15H19NO6/c1-20-10-6-8-4-5-16-12(9(8)7-11(10)21-2)13(17)14(18)15(19)22-3/h6-7,13-14,17-18H,4-5H2,1-3H3/t13-,14+/m0/s1
InChIKeyXCDYAZROKDBRCU-UONOGXRCSA-N
XLogP-0.06
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate (CID 11130657) is methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate is COC(=O)[C@H](O)[C@@H](O)C1=NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate?
The InChIKey is XCDYAZROKDBRCU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19NO6/c1-20-10-6-8-4-5-16-12(9(8)7-11(10)21-2)13(17)14(18)15(19)22-3/h6-7,13-14,17-18H,4-5H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate?
methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate has a molecular weight of 309.32 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 11130657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).