4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one

C13H16O5 — CID 72785168

IUPAC4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
SMILESCOc1cc(C2CC(=O)OC2C)cc(OC)c1O
InChIInChI=1S/C13H16O5/c1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4-5,7,9,15H,6H2,1-3H3
InChIKeyPSCJOZBUTKHXBV-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.83
Rot. Bonds3

About 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one

4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one (PubChem CID 72785168) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
PubChem CID72785168
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
SMILESCOc1cc(C2CC(=O)OC2C)cc(OC)c1O
InChIInChI=1S/C13H16O5/c1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4-5,7,9,15H,6H2,1-3H3
InChIKeyPSCJOZBUTKHXBV-UHFFFAOYSA-N
XLogP1.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one (CID 72785168) is 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one is COc1cc(C2CC(=O)OC2C)cc(OC)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The InChIKey is PSCJOZBUTKHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4-5,7,9,15H,6H2,1-3H3.
What are the key properties of 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one has a molecular weight of 252.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one is sourced from PubChem (CID 72785168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).