methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate

C16H18O6S — CID 10042755

IUPACmethyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate
SMILESC=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)OC[C@H]1CC(=O)OC
InChIInChI=1S/C16H18O6S/c1-3-9-16(23(19,20)13-7-5-4-6-8-13)12(10-14(17)21-2)11-22-15(16)18/h3-8,12H,1,9-11H2,2H3/t12-,16+/m1/s1
InChIKeyGICGLHRPWLWZHS-WBMJQRKESA-N
MW338.38 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate

methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate (PubChem CID 10042755) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate
PubChem CID10042755
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Namemethyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate
SMILESC=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)OC[C@H]1CC(=O)OC
InChIInChI=1S/C16H18O6S/c1-3-9-16(23(19,20)13-7-5-4-6-8-13)12(10-14(17)21-2)11-22-15(16)18/h3-8,12H,1,9-11H2,2H3/t12-,16+/m1/s1
InChIKeyGICGLHRPWLWZHS-WBMJQRKESA-N
XLogP1.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate (CID 10042755) is methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate is C=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)OC[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate?
The InChIKey is GICGLHRPWLWZHS-WBMJQRKESA-N. The full InChI is InChI=1S/C16H18O6S/c1-3-9-16(23(19,20)13-7-5-4-6-8-13)12(10-14(17)21-2)11-22-15(16)18/h3-8,12H,1,9-11H2,2H3/t12-,16+/m1/s1.
What are the key properties of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate?
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate has a molecular weight of 338.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate is sourced from PubChem (CID 10042755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).