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

C21H30O6S — CID 10024562

IUPACmethyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate
SMILESCCCCCC[C@H]1OC(=O)[C@@](C)(S(=O)(=O)c2ccccc2)[C@]1(C)CC(=O)OC
InChIInChI=1S/C21H30O6S/c1-5-6-7-11-14-17-20(2,15-18(22)26-4)21(3,19(23)27-17)28(24,25)16-12-9-8-10-13-16/h8-10,12-13,17H,5-7,11,14-15H2,1-4H3/t17-,20-,21-/m1/s1
InChIKeyXJEXSAQENVDENZ-DUXKGJEZSA-N
MW410.53 g/mol
LogP3.68
Rot. Bonds9

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

methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate (PubChem CID 10024562) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate
PubChem CID10024562
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Namemethyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate
SMILESCCCCCC[C@H]1OC(=O)[C@@](C)(S(=O)(=O)c2ccccc2)[C@]1(C)CC(=O)OC
InChIInChI=1S/C21H30O6S/c1-5-6-7-11-14-17-20(2,15-18(22)26-4)21(3,19(23)27-17)28(24,25)16-12-9-8-10-13-16/h8-10,12-13,17H,5-7,11,14-15H2,1-4H3/t17-,20-,21-/m1/s1
InChIKeyXJEXSAQENVDENZ-DUXKGJEZSA-N
XLogP3.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-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
3-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)propyl 4-methylbenzenesulfonate
CID 118947215

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate (CID 10024562) is methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate is CCCCCC[C@H]1OC(=O)[C@@](C)(S(=O)(=O)c2ccccc2)[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate?
The InChIKey is XJEXSAQENVDENZ-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H30O6S/c1-5-6-7-11-14-17-20(2,15-18(22)26-4)21(3,19(23)27-17)28(24,25)16-12-9-8-10-13-16/h8-10,12-13,17H,5-7,11,14-15H2,1-4H3/t17-,20-,21-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate?
methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate has a molecular weight of 410.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 10024562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).