ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate

C18H24O4S — CID 135010073

IUPACethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
SMILESC=C[C@]1(C)OC(O)(CCSc2ccccc2)CC1C(=O)OCC
InChIInChI=1S/C18H24O4S/c1-4-17(3)15(16(19)21-5-2)13-18(20,22-17)11-12-23-14-9-7-6-8-10-14/h4,6-10,15,20H,1,5,11-13H2,2-3H3/t15?,17-,18?/m0/s1
InChIKeyFJOUGULFLUGMBR-NXYGQSRBSA-N
MW336.45 g/mol
LogP3.40
Rot. Bonds7

About ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate

ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate (PubChem CID 135010073) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
PubChem CID135010073
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Nameethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
SMILESC=C[C@]1(C)OC(O)(CCSc2ccccc2)CC1C(=O)OCC
InChIInChI=1S/C18H24O4S/c1-4-17(3)15(16(19)21-5-2)13-18(20,22-17)11-12-23-14-9-7-6-8-10-14/h4,6-10,15,20H,1,5,11-13H2,2-3H3/t15?,17-,18?/m0/s1
InChIKeyFJOUGULFLUGMBR-NXYGQSRBSA-N
XLogP3.40
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 ≤ 53.40
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

ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 11404942
(3S,4R,5S)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 139190889
(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 139190890
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 11781812
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
Methyl 2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
CID 53746098
Methyl 3-(7-methoxy-7-oxoheptyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
CID 54473119
ethane;2-ethoxypropan-2-ol;ethyl 2-[(3R)-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 141977514
2-Ethoxypropan-2-ol;ethyl 2-[3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 141977517
(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
CID 10360272

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
The IUPAC name of ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate (CID 135010073) is ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
The canonical SMILES for ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate is C=C[C@]1(C)OC(O)(CCSc2ccccc2)CC1C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
The InChIKey is FJOUGULFLUGMBR-NXYGQSRBSA-N. The full InChI is InChI=1S/C18H24O4S/c1-4-17(3)15(16(19)21-5-2)13-18(20,22-17)11-12-23-14-9-7-6-8-10-14/h4,6-10,15,20H,1,5,11-13H2,2-3H3/t15?,17-,18?/m0/s1.
What are the key properties of ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate?
ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate is sourced from PubChem (CID 135010073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).