[3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate

C20H22O6 — CID 142600755

IUPAC[3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate
SMILESO=C(OC1CCOC(CO)C1O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O6/c21-12-18-19(22)17(10-11-24-18)26-20(23)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-9,17-19,21-22H,10-13H2
InChIKeyDJBOEPCQZLXTHJ-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.93
Rot. Bonds6

About [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate

[3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate (PubChem CID 142600755) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate
PubChem CID142600755
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate
SMILESO=C(OC1CCOC(CO)C1O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O6/c21-12-18-19(22)17(10-11-24-18)26-20(23)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-9,17-19,21-22H,10-13H2
InChIKeyDJBOEPCQZLXTHJ-UHFFFAOYSA-N
XLogP1.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate 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 [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate (CID 142600755) is [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate is O=C(OC1CCOC(CO)C1O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate?
The InChIKey is DJBOEPCQZLXTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c21-12-18-19(22)17(10-11-24-18)26-20(23)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-9,17-19,21-22H,10-13H2.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate?
[3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)oxan-4-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 142600755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).