(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol

C16H22O2 — CID 162415511

IUPAC(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol
SMILESCC(O)/C=C/CCC[C@H]1O[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-13(17)8-4-2-7-11-15-16(18-15)12-14-9-5-3-6-10-14/h3-6,8-10,13,15-17H,2,7,11-12H2,1H3/b8-4+/t13?,15-,16-/m1/s1
InChIKeyREQMYESJHACJPE-AINSHPHKSA-N
MW246.35 g/mol
LogP3.10
Rot. Bonds7

About (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol

(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol (PubChem CID 162415511) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol.

Molecular Properties

Compound Name(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol
PubChem CID162415511
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol
SMILESCC(O)/C=C/CCC[C@H]1O[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-13(17)8-4-2-7-11-15-16(18-15)12-14-9-5-3-6-10-14/h3-6,8-10,13,15-17H,2,7,11-12H2,1H3/b8-4+/t13?,15-,16-/m1/s1
InChIKeyREQMYESJHACJPE-AINSHPHKSA-N
XLogP3.10
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol 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)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol?
The IUPAC name of (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol (CID 162415511) is (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol.
What is the SMILES notation for (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol?
The canonical SMILES for (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol is CC(O)/C=C/CCC[C@H]1O[C@@H]1Cc1ccccc1.
What is the InChIKey of (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol?
The InChIKey is REQMYESJHACJPE-AINSHPHKSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(17)8-4-2-7-11-15-16(18-15)12-14-9-5-3-6-10-14/h3-6,8-10,13,15-17H,2,7,11-12H2,1H3/b8-4+/t13?,15-,16-/m1/s1.
What are the key properties of (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol?
(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol has a molecular weight of 246.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol is sourced from PubChem (CID 162415511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).