(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one

C15H20O3 — CID 10243736

IUPAC(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one
SMILESCCCC(c1ccccc1)[C@@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C15H20O3/c1-2-6-13(11-7-4-3-5-8-11)14-12(9-16)10-18-15(14)17/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13?,14-/m1/s1
InChIKeyPPROPENIMKMGLG-WYAMFQBQSA-N
MW248.32 g/mol
LogP2.35
Rot. Bonds5

About (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one

(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one (PubChem CID 10243736) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one
PubChem CID10243736
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one
SMILESCCCC(c1ccccc1)[C@@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C15H20O3/c1-2-6-13(11-7-4-3-5-8-11)14-12(9-16)10-18-15(14)17/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13?,14-/m1/s1
InChIKeyPPROPENIMKMGLG-WYAMFQBQSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one (CID 10243736) is (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one is CCCC(c1ccccc1)[C@@H]1C(=O)OC[C@H]1CO.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one?
The InChIKey is PPROPENIMKMGLG-WYAMFQBQSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-6-13(11-7-4-3-5-8-11)14-12(9-16)10-18-15(14)17/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13?,14-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one?
(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one is sourced from PubChem (CID 10243736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).