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

C22H32O4S — CID 10572612

IUPACmethyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCCCCCCCC[C@@H]1OC(=O)[C@@](C)(Sc2ccccc2)[C@H]1CC(=O)OC
InChIInChI=1S/C22H32O4S/c1-4-5-6-7-8-12-15-19-18(16-20(23)25-3)22(2,21(24)26-19)27-17-13-10-9-11-14-17/h9-11,13-14,18-19H,4-8,12,15-16H2,1-3H3/t18-,19-,22-/m0/s1
InChIKeyVBABRJLMNWZFGC-IPJJNNNSSA-N
MW392.56 g/mol
LogP5.39
Rot. Bonds11

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

methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10572612) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10572612
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Namemethyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCCCCCCCC[C@@H]1OC(=O)[C@@](C)(Sc2ccccc2)[C@H]1CC(=O)OC
InChIInChI=1S/C22H32O4S/c1-4-5-6-7-8-12-15-19-18(16-20(23)25-3)22(2,21(24)26-19)27-17-13-10-9-11-14-17/h9-11,13-14,18-19H,4-8,12,15-16H2,1-3H3/t18-,19-,22-/m0/s1
InChIKeyVBABRJLMNWZFGC-IPJJNNNSSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-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)-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-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(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
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10572612) is methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is CCCCCCCC[C@@H]1OC(=O)[C@@](C)(Sc2ccccc2)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is VBABRJLMNWZFGC-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H32O4S/c1-4-5-6-7-8-12-15-19-18(16-20(23)25-3)22(2,21(24)26-19)27-17-13-10-9-11-14-17/h9-11,13-14,18-19H,4-8,12,15-16H2,1-3H3/t18-,19-,22-/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 392.56 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10572612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).