methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate

C15H16O5 — CID 171896331

IUPACmethyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2ccccc2c1O
InChIInChI=1S/C15H16O5/c1-20-13(17)8-12(16)15(19)11-7-6-9-4-2-3-5-10(9)14(11)18/h2-7,12,15-16,18-19H,8H2,1H3
InChIKeyBJBUMKKQURBXCT-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.50
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate

methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate (PubChem CID 171896331) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
PubChem CID171896331
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2ccccc2c1O
InChIInChI=1S/C15H16O5/c1-20-13(17)8-12(16)15(19)11-7-6-9-4-2-3-5-10(9)14(11)18/h2-7,12,15-16,18-19H,8H2,1H3
InChIKeyBJBUMKKQURBXCT-UHFFFAOYSA-N
XLogP1.50
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820617
3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol
CID 171862774
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 2-(1-hydroxynaphthalen-2-yl)-2-methoxyacetate
CID 135040960
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate
CID 171896625
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate
CID 43726068
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate (CID 171896331) is methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate is COC(=O)CC(O)C(O)c1ccc2ccccc2c1O.
What is the InChIKey of methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate?
The InChIKey is BJBUMKKQURBXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-20-13(17)8-12(16)15(19)11-7-6-9-4-2-3-5-10(9)14(11)18/h2-7,12,15-16,18-19H,8H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate?
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate has a molecular weight of 276.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate is sourced from PubChem (CID 171896331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).