methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate

C21H30O6S — CID 10364249

IUPACmethyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@](C)(S(=O)(=O)c2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C
InChIInChI=1S/C21H30O6S/c1-15(2)10-9-13-20(3)17(14-18(22)26-5)21(4,19(23)27-20)28(24,25)16-11-7-6-8-12-16/h6-8,11-12,15,17H,9-10,13-14H2,1-5H3/t17-,20-,21+/m0/s1
InChIKeyNNNDOVPVQFRPSW-DZFGPLHGSA-N
MW410.53 g/mol
LogP3.54
Rot. Bonds8

About methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate

methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate (PubChem CID 10364249) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
PubChem CID10364249
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Namemethyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@](C)(S(=O)(=O)c2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C
InChIInChI=1S/C21H30O6S/c1-15(2)10-9-13-20(3)17(14-18(22)26-5)21(4,19(23)27-20)28(24,25)16-11-7-6-8-12-16/h6-8,11-12,15,17H,9-10,13-14H2,1-5H3/t17-,20-,21+/m0/s1
InChIKeyNNNDOVPVQFRPSW-DZFGPLHGSA-N
XLogP3.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-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)-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
Methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
CID 67266822

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate (CID 10364249) is methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate is COC(=O)C[C@@H]1[C@@](C)(S(=O)(=O)c2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C.
What is the InChIKey of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
The InChIKey is NNNDOVPVQFRPSW-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H30O6S/c1-15(2)10-9-13-20(3)17(14-18(22)26-5)21(4,19(23)27-20)28(24,25)16-11-7-6-8-12-16/h6-8,11-12,15,17H,9-10,13-14H2,1-5H3/t17-,20-,21+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate has a molecular weight of 410.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 10364249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).