(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal

C11H10O2 — CID 22845978

IUPAC(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal
SMILESO=C/C=C/[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C11H10O2/c12-8-4-7-10-11(13-10)9-5-2-1-3-6-9/h1-8,10-11H/b7-4+/t10-,11-/m1/s1
InChIKeyNNGHPFHQMUIHJP-OZSGMGSPSA-N
MW174.20 g/mol
LogP1.88
Rot. Bonds3

About (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal

(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal (PubChem CID 22845978) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal
PubChem CID22845978
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal
SMILESO=C/C=C/[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C11H10O2/c12-8-4-7-10-11(13-10)9-5-2-1-3-6-9/h1-8,10-11H/b7-4+/t10-,11-/m1/s1
InChIKeyNNGHPFHQMUIHJP-OZSGMGSPSA-N
XLogP1.88
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal 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 (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal (CID 22845978) is (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal is O=C/C=C/[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal?
The InChIKey is NNGHPFHQMUIHJP-OZSGMGSPSA-N. The full InChI is InChI=1S/C11H10O2/c12-8-4-7-10-11(13-10)9-5-2-1-3-6-9/h1-8,10-11H/b7-4+/t10-,11-/m1/s1.
What are the key properties of (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal?
(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal has a molecular weight of 174.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal is sourced from PubChem (CID 22845978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).