1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol

C13H18O2 — CID 101140305

IUPAC1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol
SMILESCCCC(O)[C@H]1CO[C@@H]1c1ccccc1
InChIInChI=1S/C13H18O2/c1-2-6-12(14)11-9-15-13(11)10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3/t11-,12?,13-/m1/s1
InChIKeyXWVQUMGHBCESMY-LKOMHFJYSA-N
MW206.29 g/mol
LogP2.54
Rot. Bonds4

About 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol

1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol (PubChem CID 101140305) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol
PubChem CID101140305
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol
SMILESCCCC(O)[C@H]1CO[C@@H]1c1ccccc1
InChIInChI=1S/C13H18O2/c1-2-6-12(14)11-9-15-13(11)10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3/t11-,12?,13-/m1/s1
InChIKeyXWVQUMGHBCESMY-LKOMHFJYSA-N
XLogP2.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol?
The IUPAC name of 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol (CID 101140305) is 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol.
What is the SMILES notation for 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol?
The canonical SMILES for 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol is CCCC(O)[C@H]1CO[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol?
The InChIKey is XWVQUMGHBCESMY-LKOMHFJYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-6-12(14)11-9-15-13(11)10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3/t11-,12?,13-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol?
1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol has a molecular weight of 206.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-phenyloxetan-3-yl]butan-1-ol is sourced from PubChem (CID 101140305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).