(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane

C14H18O2 — CID 11830926

IUPAC(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
SMILESC=C[C@@](C)(COCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C14H18O2/c1-3-14(2,13-10-16-13)11-15-9-12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3/t13-,14-/m0/s1
InChIKeyVLRIMOAPESETRE-KBPBESRZSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds6

About (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane

(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane (PubChem CID 11830926) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
PubChem CID11830926
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
SMILESC=C[C@@](C)(COCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C14H18O2/c1-3-14(2,13-10-16-13)11-15-9-12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3/t13-,14-/m0/s1
InChIKeyVLRIMOAPESETRE-KBPBESRZSA-N
XLogP2.79
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Styrene Oxide
CID 7276
(S)-styrene oxide
CID 114946
1-Phenylethyl Acetate
CID 62341
Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzyl methyl ether
CID 10869
(+)-Styrene oxide
CID 114705
Benzyl octyl ether
CID 347508
Benzyl pivalate
CID 74977
1-Phenylpropyl acetate
CID 101134
Allyl benzyl ether
CID 84542
2-Methyl-2-phenyloxirane
CID 16398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane?
The IUPAC name of (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane (CID 11830926) is (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane.
What is the SMILES notation for (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane?
The canonical SMILES for (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane is C=C[C@@](C)(COCc1ccccc1)[C@@H]1CO1.
What is the InChIKey of (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane?
The InChIKey is VLRIMOAPESETRE-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-14(2,13-10-16-13)11-15-9-12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3/t13-,14-/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane?
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane has a molecular weight of 218.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane is sourced from PubChem (CID 11830926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).