3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol

C15H14O4 — CID 88723630

IUPAC3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol
SMILESOCc1ccccc1C1(c2ccccc2)OC1(O)O
InChIInChI=1S/C15H14O4/c16-10-11-6-4-5-9-13(11)14(15(17,18)19-14)12-7-2-1-3-8-12/h1-9,16-18H,10H2
InChIKeyMZDXHYJQICDUSS-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.09
Rot. Bonds3

About 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol

3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol (PubChem CID 88723630) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol
PubChem CID88723630
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol
SMILESOCc1ccccc1C1(c2ccccc2)OC1(O)O
InChIInChI=1S/C15H14O4/c16-10-11-6-4-5-9-13(11)14(15(17,18)19-14)12-7-2-1-3-8-12/h1-9,16-18H,10H2
InChIKeyMZDXHYJQICDUSS-UHFFFAOYSA-N
XLogP1.09
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol (CID 88723630) is 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol is OCc1ccccc1C1(c2ccccc2)OC1(O)O.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol?
The InChIKey is MZDXHYJQICDUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c16-10-11-6-4-5-9-13(11)14(15(17,18)19-14)12-7-2-1-3-8-12/h1-9,16-18H,10H2.
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol?
3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol has a molecular weight of 258.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol is sourced from PubChem (CID 88723630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).