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

C16H18O8S — CID 10384514

IUPACmethyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@@]1(CC(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O8S/c1-22-13(17)8-11-10-24-15(19)16(11,9-14(18)23-2)25(20,21)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,16+/m1/s1
InChIKeyIXZLKJMTSGEFCQ-BZNIZROVSA-N
MW370.38 g/mol
LogP0.50
Rot. Bonds6

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

methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate (PubChem CID 10384514) has the molecular formula C16H18O8S and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate
PubChem CID10384514
Molecular FormulaC16H18O8S
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Namemethyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@@]1(CC(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O8S/c1-22-13(17)8-11-10-24-15(19)16(11,9-14(18)23-2)25(20,21)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,16+/m1/s1
InChIKeyIXZLKJMTSGEFCQ-BZNIZROVSA-N
XLogP0.50
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-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
(4S)-3-(4-fluorophenyl)sulfonyl-4-propyloxolan-2-one
CID 146281493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate (CID 10384514) is methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate is COC(=O)C[C@@H]1COC(=O)[C@@]1(CC(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate?
The InChIKey is IXZLKJMTSGEFCQ-BZNIZROVSA-N. The full InChI is InChI=1S/C16H18O8S/c1-22-13(17)8-11-10-24-15(19)16(11,9-14(18)23-2)25(20,21)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,16+/m1/s1.
What are the key properties of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate?
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate has a molecular weight of 370.38 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 10384514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).