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

C19H24O6S — CID 15194813

IUPACmethyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate
SMILESC=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC(=O)OC
InChIInChI=1S/C19H24O6S/c1-4-9-16-15(13-17(20)24-3)19(12-5-2,18(21)25-16)26(22,23)14-10-7-6-8-11-14/h5-8,10-11,15-16H,2,4,9,12-13H2,1,3H3/t15-,16-,19+/m1/s1
InChIKeyYQZULGRLPQZPCE-MDZRGWNJSA-N
MW380.46 g/mol
LogP2.68
Rot. Bonds8

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

methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate (PubChem CID 15194813) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate
PubChem CID15194813
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Namemethyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate
SMILESC=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC(=O)OC
InChIInChI=1S/C19H24O6S/c1-4-9-16-15(13-17(20)24-3)19(12-5-2,18(21)25-16)26(22,23)14-10-7-6-8-11-14/h5-8,10-11,15-16H,2,4,9,12-13H2,1,3H3/t15-,16-,19+/m1/s1
InChIKeyYQZULGRLPQZPCE-MDZRGWNJSA-N
XLogP2.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate (CID 15194813) is methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate is C=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate?
The InChIKey is YQZULGRLPQZPCE-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H24O6S/c1-4-9-16-15(13-17(20)24-3)19(12-5-2,18(21)25-16)26(22,23)14-10-7-6-8-11-14/h5-8,10-11,15-16H,2,4,9,12-13H2,1,3H3/t15-,16-,19+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate has a molecular weight of 380.46 g/mol, XLogP of 2.68, 8 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)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate is sourced from PubChem (CID 15194813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).