(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one

C16H22O3 — CID 11139931

IUPAC(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
SMILESCC[C@@H](C)[C@@H](OCc1ccccc1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C16H22O3/c1-3-12(2)16(14-9-10-15(17)19-14)18-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14+,16-/m1/s1
InChIKeyWKIMSEJBFRESQC-IVMMDQJWSA-N
MW262.35 g/mol
LogP3.32
Rot. Bonds6

About (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one

(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one (PubChem CID 11139931) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
PubChem CID11139931
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
SMILESCC[C@@H](C)[C@@H](OCc1ccccc1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C16H22O3/c1-3-12(2)16(14-9-10-15(17)19-14)18-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14+,16-/m1/s1
InChIKeyWKIMSEJBFRESQC-IVMMDQJWSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one with MolForge

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Related Compounds

benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
ethyl (4R)-4-[(2R)-5-oxooxolan-2-yl]-4-phenylmethoxybutanoate
CID 10086471
(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one
CID 11382390
(5S)-5-[(1R)-1-hydroxy-2-phenylethyl]oxolan-2-one
CID 10867470
5-phenylmethoxyoxolan-2-one
CID 67674906
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
CID 122395053
2-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]isoindole-1,3-dione
CID 10568796
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
dibenzyl (6-oxooxan-2-yl) phosphate
CID 59169033

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one (CID 11139931) is (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one is CC[C@@H](C)[C@@H](OCc1ccccc1)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one?
The InChIKey is WKIMSEJBFRESQC-IVMMDQJWSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-12(2)16(14-9-10-15(17)19-14)18-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14+,16-/m1/s1.
What are the key properties of (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one?
(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one is sourced from PubChem (CID 11139931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).