(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one

C16H22O3 — CID 15360166

IUPAC(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one
SMILESCC(C)[C@@H]1CC(=O)[C@H]([C@H](C)OCc2ccccc2)O1
InChIInChI=1S/C16H22O3/c1-11(2)15-9-14(17)16(19-15)12(3)18-10-13-7-5-4-6-8-13/h4-8,11-12,15-16H,9-10H2,1-3H3/t12-,15-,16-/m0/s1
InChIKeyBZUPJWOIKFXILA-RCBQFDQVSA-N
MW262.35 g/mol
LogP2.97
Rot. Bonds5

About (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one

(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one (PubChem CID 15360166) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one.

Molecular Properties

Compound Name(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one
PubChem CID15360166
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one
SMILESCC(C)[C@@H]1CC(=O)[C@H]([C@H](C)OCc2ccccc2)O1
InChIInChI=1S/C16H22O3/c1-11(2)15-9-14(17)16(19-15)12(3)18-10-13-7-5-4-6-8-13/h4-8,11-12,15-16H,9-10H2,1-3H3/t12-,15-,16-/m0/s1
InChIKeyBZUPJWOIKFXILA-RCBQFDQVSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 144636079
(4R)-2-methyl-4-[(1S)-1-phenylmethoxyethyl]-4H-1,3-oxazol-5-one
CID 11770354
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
benzyl (5S)-3-oxo-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 11288508
(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
CID 11139931
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
benzyl 6-propan-2-yloxane-2-carboxylate
CID 134164699
1-phenylmethoxyethylphosphonic acid
CID 174787824
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one?
The IUPAC name of (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one (CID 15360166) is (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one.
What is the SMILES notation for (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one?
The canonical SMILES for (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one is CC(C)[C@@H]1CC(=O)[C@H]([C@H](C)OCc2ccccc2)O1.
What is the InChIKey of (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one?
The InChIKey is BZUPJWOIKFXILA-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)15-9-14(17)16(19-15)12(3)18-10-13-7-5-4-6-8-13/h4-8,11-12,15-16H,9-10H2,1-3H3/t12-,15-,16-/m0/s1.
What are the key properties of (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one?
(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one is sourced from PubChem (CID 15360166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).