[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate

C12H14O6 — CID 4129755

IUPAC[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
SMILESO=C(OC1OC(CO)C(O)C1O)c1ccccc1
InChIInChI=1S/C12H14O6/c13-6-8-9(14)10(15)12(17-8)18-11(16)7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2
InChIKeyQZPWTWKTXDCMCJ-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.72
Rot. Bonds3

About [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate

[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate (PubChem CID 4129755) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
PubChem CID4129755
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
SMILESO=C(OC1OC(CO)C(O)C1O)c1ccccc1
InChIInChI=1S/C12H14O6/c13-6-8-9(14)10(15)12(17-8)18-11(16)7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2
InChIKeyQZPWTWKTXDCMCJ-UHFFFAOYSA-N
XLogP-0.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate?
The IUPAC name of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate (CID 4129755) is [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate.
What is the SMILES notation for [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate?
The canonical SMILES for [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate is O=C(OC1OC(CO)C(O)C1O)c1ccccc1.
What is the InChIKey of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate?
The InChIKey is QZPWTWKTXDCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-6-8-9(14)10(15)12(17-8)18-11(16)7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2.
What are the key properties of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate?
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate has a molecular weight of 254.24 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate is sourced from PubChem (CID 4129755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).