[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate

C17H22O4S — CID 23253905

IUPAC[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
SMILESCCC1(CC)OC(=O)[C@](C)(Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O4S/c1-5-17(6-2)14(20-12(3)18)16(4,15(19)21-17)22-13-10-8-7-9-11-13/h7-11,14H,5-6H2,1-4H3/t14-,16-/m1/s1
InChIKeyOSVWHYDXOLCRTA-GDBMZVCRSA-N
MW322.43 g/mol
LogP3.58
Rot. Bonds5

About [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate

[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate (PubChem CID 23253905) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
PubChem CID23253905
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
SMILESCCC1(CC)OC(=O)[C@](C)(Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O4S/c1-5-17(6-2)14(20-12(3)18)16(4,15(19)21-17)22-13-10-8-7-9-11-13/h7-11,14H,5-6H2,1-4H3/t14-,16-/m1/s1
InChIKeyOSVWHYDXOLCRTA-GDBMZVCRSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
CID 143726041
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
CID 101492879
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
The IUPAC name of [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate (CID 23253905) is [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate is CCC1(CC)OC(=O)[C@](C)(Sc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
The InChIKey is OSVWHYDXOLCRTA-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22O4S/c1-5-17(6-2)14(20-12(3)18)16(4,15(19)21-17)22-13-10-8-7-9-11-13/h7-11,14H,5-6H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
[(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate has a molecular weight of 322.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2,2-diethyl-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate is sourced from PubChem (CID 23253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).