(4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one

C13H16O3 — CID 132502515

IUPAC(4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one
SMILESCc1ccc([C@@H]2CC(=O)O[C@H]2[C@H](C)O)cc1
InChIInChI=1S/C13H16O3/c1-8-3-5-10(6-4-8)11-7-12(15)16-13(11)9(2)14/h3-6,9,11,13-14H,7H2,1-2H3/t9-,11-,13-/m0/s1
InChIKeyIOOBQXITWDBVFI-GAFUQQFSSA-N
MW220.27 g/mol
LogP1.77
Rot. Bonds2

About (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one

(4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one (PubChem CID 132502515) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one
PubChem CID132502515
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one
SMILESCc1ccc([C@@H]2CC(=O)O[C@H]2[C@H](C)O)cc1
InChIInChI=1S/C13H16O3/c1-8-3-5-10(6-4-8)11-7-12(15)16-13(11)9(2)14/h3-6,9,11,13-14H,7H2,1-2H3/t9-,11-,13-/m0/s1
InChIKeyIOOBQXITWDBVFI-GAFUQQFSSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one?
The IUPAC name of (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one (CID 132502515) is (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one?
The canonical SMILES for (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one is Cc1ccc([C@@H]2CC(=O)O[C@H]2[C@H](C)O)cc1.
What is the InChIKey of (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one?
The InChIKey is IOOBQXITWDBVFI-GAFUQQFSSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-3-5-10(6-4-8)11-7-12(15)16-13(11)9(2)14/h3-6,9,11,13-14H,7H2,1-2H3/t9-,11-,13-/m0/s1.
What are the key properties of (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one?
(4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1S)-1-hydroxyethyl]-4-(4-methylphenyl)oxolan-2-one is sourced from PubChem (CID 132502515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).