(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one

C15H20O3 — CID 118068857

IUPAC(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
SMILESCC[C@@]1(C)OC(=O)[C@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C15H20O3/c1-4-15(3)11(2)13(14(16)18-15)17-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t11-,13+,15+/m0/s1
InChIKeyIMLYWIXHEDWAKQ-NJZAAPMLSA-N
MW248.32 g/mol
LogP2.93
Rot. Bonds4

About (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one

(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one (PubChem CID 118068857) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
PubChem CID118068857
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
SMILESCC[C@@]1(C)OC(=O)[C@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C15H20O3/c1-4-15(3)11(2)13(14(16)18-15)17-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t11-,13+,15+/m0/s1
InChIKeyIMLYWIXHEDWAKQ-NJZAAPMLSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6R,7S)-2,6,7-tris(phenylmethoxy)-4-oxaspiro[2.4]heptan-5-one
CID 153209161
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(4R,5R)-5-methyl-4-phenylmethoxy-5-propan-2-yloxolan-2-one
CID 101357836
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 139851965
(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
(1R,4R,5R,7R,8R)-4-hydroxy-1,5,7-trimethyl-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-one
CID 44519708
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
CID 90086841

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one?
The IUPAC name of (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one (CID 118068857) is (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one?
The canonical SMILES for (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one is CC[C@@]1(C)OC(=O)[C@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one?
The InChIKey is IMLYWIXHEDWAKQ-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-15(3)11(2)13(14(16)18-15)17-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t11-,13+,15+/m0/s1.
What are the key properties of (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one?
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one is sourced from PubChem (CID 118068857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).