methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate

C16H16O8 — CID 102213492

IUPACmethyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(O)c(O)c(C(O)C(=O)OC)c2ccccc12
InChIInChI=1S/C16H16O8/c1-23-15(21)13(19)9-7-5-3-4-6-8(7)10(12(18)11(9)17)14(20)16(22)24-2/h3-6,13-14,17-20H,1-2H3
InChIKeyOWNJZHVVRYPLHE-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate

methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate (PubChem CID 102213492) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate
PubChem CID102213492
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(O)c(O)c(C(O)C(=O)OC)c2ccccc12
InChIInChI=1S/C16H16O8/c1-23-15(21)13(19)9-7-5-3-4-6-8(7)10(12(18)11(9)17)14(20)16(22)24-2/h3-6,13-14,17-20H,1-2H3
InChIKeyOWNJZHVVRYPLHE-UHFFFAOYSA-N
XLogP0.66
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-2-[2-hydroxy-3,6-di(propan-2-yl)phenyl]acetate
CID 117420065
methyl 2-(6-bromo-2-hydroxy-3-methylphenyl)-2-hydroxyacetate
CID 117439457
methyl 2-(9H-carbazol-3-yl)-2-hydroxyacetate
CID 117390881
methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117490298
methyl 2-(2,3-difluoro-6-hydroxyphenyl)-2-hydroxyacetate
CID 117310490
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
CID 117313680
CID 89036710
CID 89036710
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569
methyl 2-(2-fluoro-6-methoxyphenyl)-2-hydroxyacetate
CID 117305035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate (CID 102213492) is methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate is COC(=O)C(O)c1c(O)c(O)c(C(O)C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate?
The InChIKey is OWNJZHVVRYPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c1-23-15(21)13(19)9-7-5-3-4-6-8(7)10(12(18)11(9)17)14(20)16(22)24-2/h3-6,13-14,17-20H,1-2H3.
What are the key properties of methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate?
methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate has a molecular weight of 336.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 102213492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).