(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one

C15H18O3 — CID 102163320

IUPAC(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
SMILESC=CC[C@]1(C)C(=O)O[C@@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-9-15(2)13(18-14(15)17)10-12(16)11-7-5-4-6-8-11/h3-8,12-13,16H,1,9-10H2,2H3/t12-,13-,15+/m1/s1
InChIKeyJSTQTXFXRZURJA-NFAWXSAZSA-N
MW246.31 g/mol
LogP2.62
Rot. Bonds5

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

(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one (PubChem CID 102163320) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
PubChem CID102163320
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
SMILESC=CC[C@]1(C)C(=O)O[C@@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-9-15(2)13(18-14(15)17)10-12(16)11-7-5-4-6-8-11/h3-8,12-13,16H,1,9-10H2,2H3/t12-,13-,15+/m1/s1
InChIKeyJSTQTXFXRZURJA-NFAWXSAZSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
CID 11402622
3-(2-hydroxy-2-phenylethyl)-2,2,6,6-tetramethylpiperidin-4-one
CID 11140338
(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
CID 23255645
1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 138510118
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
6-[(2R)-2-hydroxy-2-phenylethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
CID 101353722
benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160630591
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
CID 142700779
(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
CID 100919774
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71559956
3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one?
The IUPAC name of (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one (CID 102163320) is (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one.
What is the SMILES notation for (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one?
The canonical SMILES for (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one is C=CC[C@]1(C)C(=O)O[C@@H]1C[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one?
The InChIKey is JSTQTXFXRZURJA-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-9-15(2)13(18-14(15)17)10-12(16)11-7-5-4-6-8-11/h3-8,12-13,16H,1,9-10H2,2H3/t12-,13-,15+/m1/s1.
What are the key properties of (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one?
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one is sourced from PubChem (CID 102163320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).