[(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol

C12H22O2 — CID 139824550

IUPAC[(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol
SMILESCC(C)=CCC[C@@H](C)C[C@@H]1O[C@H]1CO
InChIInChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)7-11-12(8-13)14-11/h5,10-13H,4,6-8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyVZNJXSSQLOFXGA-WOPDTQHZSA-N
MW198.31 g/mol
LogP2.52
Rot. Bonds6

About [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol

[(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol (PubChem CID 139824550) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol
PubChem CID139824550
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol
SMILESCC(C)=CCC[C@@H](C)C[C@@H]1O[C@H]1CO
InChIInChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)7-11-12(8-13)14-11/h5,10-13H,4,6-8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyVZNJXSSQLOFXGA-WOPDTQHZSA-N
XLogP2.52
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol 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 [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol (CID 139824550) is [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol is CC(C)=CCC[C@@H](C)C[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol?
The InChIKey is VZNJXSSQLOFXGA-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)7-11-12(8-13)14-11/h5,10-13H,4,6-8H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol?
[(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol has a molecular weight of 198.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2R)-2,6-dimethylhept-5-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 139824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).