ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate

C18H24O4S — CID 11404942

IUPACethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
SMILESC=C[C@]1(C)COC(O)(CCSc2ccccc2)C1C(=O)OCC
InChIInChI=1S/C18H24O4S/c1-4-17(3)13-22-18(20,15(17)16(19)21-5-2)11-12-23-14-9-7-6-8-10-14/h4,6-10,15,20H,1,5,11-13H2,2-3H3/t15?,17-,18?/m1/s1
InChIKeyHGQUTZCCLDDVHE-IIIMJFFVSA-N
MW336.45 g/mol
LogP3.26
Rot. Bonds7

About ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate

ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate (PubChem CID 11404942) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
PubChem CID11404942
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Nameethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
SMILESC=C[C@]1(C)COC(O)(CCSc2ccccc2)C1C(=O)OCC
InChIInChI=1S/C18H24O4S/c1-4-17(3)13-22-18(20,15(17)16(19)21-5-2)11-12-23-14-9-7-6-8-10-14/h4,6-10,15,20H,1,5,11-13H2,2-3H3/t15?,17-,18?/m1/s1
InChIKeyHGQUTZCCLDDVHE-IIIMJFFVSA-N
XLogP3.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 135010073
(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
CID 164673227
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 164673228
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
Ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate
CID 10710269
(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 11781812
(3S,4S,5R)-3-(2,2-dimethylpropyl)-5-methyl-4-(phenylsulfanylmethyl)oxolan-2-one
CID 101993336
1-(2-Ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylic acid
CID 20324140
3-Methoxycarbonyl-3-(6-methoxycarbonylhexyl)-4-(1-phenylthio-trans-2-octenyl)-oxolane-2-one
CID 20391998
3-Methoxycarbonyl-4-(1-phenylthiotrans-2-octenyl)-oxolane-2-one
CID 20392009

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
The IUPAC name of ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate (CID 11404942) is ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate is C=C[C@]1(C)COC(O)(CCSc2ccccc2)C1C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
The InChIKey is HGQUTZCCLDDVHE-IIIMJFFVSA-N. The full InChI is InChI=1S/C18H24O4S/c1-4-17(3)13-22-18(20,15(17)16(19)21-5-2)11-12-23-14-9-7-6-8-10-14/h4,6-10,15,20H,1,5,11-13H2,2-3H3/t15?,17-,18?/m1/s1.
What are the key properties of ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate is sourced from PubChem (CID 11404942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).