[(2S,3R)-3-phenyloxiran-2-yl]methanediol

C9H10O3 — CID 15197389

IUPAC[(2S,3R)-3-phenyloxiran-2-yl]methanediol
SMILESOC(O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C9H10O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-11H/t7-,8+/m1/s1
InChIKeyWJZXTPFZXUHJEO-SFYZADRCSA-N
MW166.18 g/mol
LogP0.44
Rot. Bonds2

About [(2S,3R)-3-phenyloxiran-2-yl]methanediol

[(2S,3R)-3-phenyloxiran-2-yl]methanediol (PubChem CID 15197389) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [(2S,3R)-3-phenyloxiran-2-yl]methanediol.

Molecular Properties

Compound Name[(2S,3R)-3-phenyloxiran-2-yl]methanediol
PubChem CID15197389
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[(2S,3R)-3-phenyloxiran-2-yl]methanediol
SMILESOC(O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C9H10O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-11H/t7-,8+/m1/s1
InChIKeyWJZXTPFZXUHJEO-SFYZADRCSA-N
XLogP0.44
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(2S,3R)-3-phenyloxiran-2-yl]methanediol?
The IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]methanediol (CID 15197389) is [(2S,3R)-3-phenyloxiran-2-yl]methanediol.
What is the SMILES notation for [(2S,3R)-3-phenyloxiran-2-yl]methanediol?
The canonical SMILES for [(2S,3R)-3-phenyloxiran-2-yl]methanediol is OC(O)[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-3-phenyloxiran-2-yl]methanediol?
The InChIKey is WJZXTPFZXUHJEO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H10O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-11H/t7-,8+/m1/s1.
What are the key properties of [(2S,3R)-3-phenyloxiran-2-yl]methanediol?
[(2S,3R)-3-phenyloxiran-2-yl]methanediol has a molecular weight of 166.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-phenyloxiran-2-yl]methanediol is sourced from PubChem (CID 15197389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).