methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate

C17H22O4S — CID 14928531

IUPACmethyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
SMILESCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C17H22O4S/c1-4-8-14-13(11-15(18)20-3)17(2,16(19)21-14)22-12-9-6-5-7-10-12/h5-7,9-10,13-14H,4,8,11H2,1-3H3/t13-,14-,17-/m1/s1
InChIKeyNCJAJRRRBIPPOW-CKEIUWERSA-N
MW322.43 g/mol
LogP3.44
Rot. Bonds6

About methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate

methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate (PubChem CID 14928531) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
PubChem CID14928531
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Namemethyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
SMILESCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C17H22O4S/c1-4-8-14-13(11-15(18)20-3)17(2,16(19)21-14)22-12-9-6-5-7-10-12/h5-7,9-10,13-14H,4,8,11H2,1-3H3/t13-,14-,17-/m1/s1
InChIKeyNCJAJRRRBIPPOW-CKEIUWERSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate with MolForge

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(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
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate (CID 14928531) is methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate is CCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
The InChIKey is NCJAJRRRBIPPOW-CKEIUWERSA-N. The full InChI is InChI=1S/C17H22O4S/c1-4-8-14-13(11-15(18)20-3)17(2,16(19)21-14)22-12-9-6-5-7-10-12/h5-7,9-10,13-14H,4,8,11H2,1-3H3/t13-,14-,17-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate has a molecular weight of 322.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate is sourced from PubChem (CID 14928531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).