dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate

C15H18O7 — CID 624194

IUPACdimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate
SMILESCOCc1cc(O)c(C(=O)OC)c(C(=O)OC)c1CC(C)=O
InChIInChI=1S/C15H18O7/c1-8(16)5-10-9(7-20-2)6-11(17)13(15(19)22-4)12(10)14(18)21-3/h6,17H,5,7H2,1-4H3
InChIKeyDTRDWYURUREAGV-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.24
Rot. Bonds6

About dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate

dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate (PubChem CID 624194) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate
PubChem CID624194
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namedimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate
SMILESCOCc1cc(O)c(C(=O)OC)c(C(=O)OC)c1CC(C)=O
InChIInChI=1S/C15H18O7/c1-8(16)5-10-9(7-20-2)6-11(17)13(15(19)22-4)12(10)14(18)21-3/h6,17H,5,7H2,1-4H3
InChIKeyDTRDWYURUREAGV-UHFFFAOYSA-N
XLogP1.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
CID 175749351
1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one
CID 117463007
1-[2,4-dihydroxy-6-(methoxymethyl)-3-methylphenyl]ethanone
CID 46894081
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 4-chloro-2-fluoro-6-(methoxymethyl)benzoate
CID 170699894
dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate
CID 145325415
trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate
CID 15877791
1-[2-(methoxymethyl)phenyl]propan-2-one
CID 83874886
methyl 2-amino-4-(methoxymethyl)thiophene-3-carboxylate
CID 15889788
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate
CID 24970735

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate (CID 624194) is dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate is COCc1cc(O)c(C(=O)OC)c(C(=O)OC)c1CC(C)=O.
What is the InChIKey of dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate?
The InChIKey is DTRDWYURUREAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-8(16)5-10-9(7-20-2)6-11(17)13(15(19)22-4)12(10)14(18)21-3/h6,17H,5,7H2,1-4H3.
What are the key properties of dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate?
dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate has a molecular weight of 310.30 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 624194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).