[(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate

C14H18O4 — CID 14886441

IUPAC[(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCOC1CC[C@@H](COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C14H18O4/c1-10-3-5-11(6-4-10)14(15)17-9-12-7-8-13(16-2)18-12/h3-6,12-13H,7-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyWQBSHXUHUCJVCS-UEWDXFNNSA-N
MW250.29 g/mol
LogP2.30
Rot. Bonds4

About [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate

[(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 14886441) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID14886441
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCOC1CC[C@@H](COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C14H18O4/c1-10-3-5-11(6-4-10)14(15)17-9-12-7-8-13(16-2)18-12/h3-6,12-13H,7-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyWQBSHXUHUCJVCS-UEWDXFNNSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate (CID 14886441) is [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate is COC1CC[C@@H](COC(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is WQBSHXUHUCJVCS-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-3-5-11(6-4-10)14(15)17-9-12-7-8-13(16-2)18-12/h3-6,12-13H,7-9H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 250.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methoxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 14886441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).