methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate

C20H24O8S — CID 15194819

IUPACmethyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate
SMILESCCC[C@H]1OC(=O)[C@@](/C=C/C(=O)OC)(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C20H24O8S/c1-4-8-16-15(13-18(22)27-3)20(19(23)28-16,12-11-17(21)26-2)29(24,25)14-9-6-5-7-10-14/h5-7,9-12,15-16H,4,8,13H2,1-3H3/b12-11+/t15-,16-,20+/m1/s1
InChIKeyUMCLQQJANROJET-TZQZZILYSA-N
MW424.47 g/mol
LogP1.83
Rot. Bonds8

About methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate

methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate (PubChem CID 15194819) has the molecular formula C20H24O8S and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate
PubChem CID15194819
Molecular FormulaC20H24O8S
Molecular Weight424.47 g/mol
Exact Mass424.12
IUPAC Namemethyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate
SMILESCCC[C@H]1OC(=O)[C@@](/C=C/C(=O)OC)(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C20H24O8S/c1-4-8-16-15(13-18(22)27-3)20(19(23)28-16,12-11-17(21)26-2)29(24,25)14-9-6-5-7-10-14/h5-7,9-12,15-16H,4,8,13H2,1-3H3/b12-11+/t15-,16-,20+/m1/s1
InChIKeyUMCLQQJANROJET-TZQZZILYSA-N
XLogP1.83
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(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-[(2S,3S,4R)-4-(benzenesulfonyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
CID 9978064
methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-hexyl-3,4-dimethyl-5-oxooxolan-3-yl]acetate
CID 10024562
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2,4-dimethyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
CID 10364249

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate (CID 15194819) is methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate is CCC[C@H]1OC(=O)[C@@](/C=C/C(=O)OC)(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate?
The InChIKey is UMCLQQJANROJET-TZQZZILYSA-N. The full InChI is InChI=1S/C20H24O8S/c1-4-8-16-15(13-18(22)27-3)20(19(23)28-16,12-11-17(21)26-2)29(24,25)14-9-6-5-7-10-14/h5-7,9-12,15-16H,4,8,13H2,1-3H3/b12-11+/t15-,16-,20+/m1/s1.
What are the key properties of methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate?
methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate has a molecular weight of 424.47 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate is sourced from PubChem (CID 15194819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).