(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane

C13H18O2 — CID 124508039

IUPAC(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
SMILESCCC[C@H](OC[C@H]1CO1)c1ccccc1
InChIInChI=1S/C13H18O2/c1-2-6-13(15-10-12-9-14-12)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyRTUWTVUKLJWROC-OLZOCXBDSA-N
MW206.29 g/mol
LogP2.94
Rot. Bonds6

About (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane

(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane (PubChem CID 124508039) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
PubChem CID124508039
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
SMILESCCC[C@H](OC[C@H]1CO1)c1ccccc1
InChIInChI=1S/C13H18O2/c1-2-6-13(15-10-12-9-14-12)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyRTUWTVUKLJWROC-OLZOCXBDSA-N
XLogP2.94
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
2-[[(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 3549326
(2R)-2-[[(R)-(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 2507782
CID 89046388
CID 89046388
2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
CID 58572465
1-pentoxybutylbenzene
CID 173061669
(2R)-2-[[(R)-(2,6-dimethylphenyl)-phenylmethoxy]methyl]oxirane
CID 125496560
2-(1-phenylprop-2-enoxymethyl)oxirane
CID 22186254
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
CID 174717627
2-(1-phenylbutoxymethyl)phenol
CID 67179577
3-(1-phenylbutoxy)propane-1,2-diol
CID 175154206

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane?
The IUPAC name of (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane (CID 124508039) is (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane.
What is the SMILES notation for (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane?
The canonical SMILES for (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane is CCC[C@H](OC[C@H]1CO1)c1ccccc1.
What is the InChIKey of (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane?
The InChIKey is RTUWTVUKLJWROC-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-6-13(15-10-12-9-14-12)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane?
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane has a molecular weight of 206.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane is sourced from PubChem (CID 124508039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).