(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one

C14H16O3 — CID 23255645

IUPAC(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](C)[C@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-9-12(10(2)17-14(9)16)8-13(15)11-6-4-3-5-7-11/h3-7,10,12-13,15H,1,8H2,2H3/t10-,12+,13+/m1/s1
InChIKeyKWKARKCAWVUNCU-WXHSDQCUSA-N
MW232.28 g/mol
LogP2.23
Rot. Bonds3

About (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one

(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one (PubChem CID 23255645) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
PubChem CID23255645
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](C)[C@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-9-12(10(2)17-14(9)16)8-13(15)11-6-4-3-5-7-11/h3-7,10,12-13,15H,1,8H2,2H3/t10-,12+,13+/m1/s1
InChIKeyKWKARKCAWVUNCU-WXHSDQCUSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
(1R)-1-phenyl-3-(trimethylsilylmethyl)but-3-en-1-ol
CID 11183924
(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one
CID 157439967
2-(3,4-dimethylcyclohexyl)-1-phenylethanol
CID 79423892
(4R)-1-phenylpentane-1,4-diol
CID 13204353
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
2-cyclopentyl-1-phenylethanol
CID 15629098
1,4,4-triphenylbutan-1-ol
CID 141326006
1-phenylpropan-1-ol;hydrate
CID 156782934
(2S)-2-bromo-2-deuterio-1-phenylethanol
CID 71507175
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one (CID 23255645) is (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](C)[C@H]1C[C@H](O)c1ccccc1.
What is the InChIKey of (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one?
The InChIKey is KWKARKCAWVUNCU-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-12(10(2)17-14(9)16)8-13(15)11-6-4-3-5-7-11/h3-7,10,12-13,15H,1,8H2,2H3/t10-,12+,13+/m1/s1.
What are the key properties of (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one?
(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 23255645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).