ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate

C18H24O4S — CID 10042656

IUPACethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1C(C)C(=O)OCC
InChIInChI=1S/C18H24O4S/c1-4-9-14-15(12(3)17(19)21-5-2)16(18(20)22-14)23-13-10-7-6-8-11-13/h6-8,10-12,14-16H,4-5,9H2,1-3H3/t12?,14-,15-,16+/m1/s1
InChIKeySXJSNCIEJCBNTJ-SJFVDLKVSA-N
MW336.45 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate

ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate (PubChem CID 10042656) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate
PubChem CID10042656
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Nameethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1C(C)C(=O)OCC
InChIInChI=1S/C18H24O4S/c1-4-9-14-15(12(3)17(19)21-5-2)16(18(20)22-14)23-13-10-7-6-8-11-13/h6-8,10-12,14-16H,4-5,9H2,1-3H3/t12?,14-,15-,16+/m1/s1
InChIKeySXJSNCIEJCBNTJ-SJFVDLKVSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate with MolForge

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate?
The IUPAC name of ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate (CID 10042656) is ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate?
The canonical SMILES for ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate is CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate?
The InChIKey is SXJSNCIEJCBNTJ-SJFVDLKVSA-N. The full InChI is InChI=1S/C18H24O4S/c1-4-9-14-15(12(3)17(19)21-5-2)16(18(20)22-14)23-13-10-7-6-8-11-13/h6-8,10-12,14-16H,4-5,9H2,1-3H3/t12?,14-,15-,16+/m1/s1.
What are the key properties of ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate?
ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate has a molecular weight of 336.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]propanoate is sourced from PubChem (CID 10042656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).