(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one

C19H26O5S — CID 44580243

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
SMILESC=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CCO
InChIInChI=1S/C19H26O5S/c1-3-5-13-19(25(22,23)15-10-7-6-8-11-15)16(12-14-20)17(9-4-2)24-18(19)21/h3,6-8,10-11,16-17,20H,1,4-5,9,12-14H2,2H3/t16-,17-,19+/m1/s1
InChIKeyKGQXYUHVDLPHIQ-LMMKCTJWSA-N
MW366.48 g/mol
LogP2.89
Rot. Bonds9

About (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one

(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one (PubChem CID 44580243) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
PubChem CID44580243
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
SMILESC=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CCO
InChIInChI=1S/C19H26O5S/c1-3-5-13-19(25(22,23)15-10-7-6-8-11-15)16(12-14-20)17(9-4-2)24-18(19)21/h3,6-8,10-11,16-17,20H,1,4-5,9,12-14H2,2H3/t16-,17-,19+/m1/s1
InChIKeyKGQXYUHVDLPHIQ-LMMKCTJWSA-N
XLogP2.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one (CID 44580243) is (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one is C=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CCO.
What is the InChIKey of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
The InChIKey is KGQXYUHVDLPHIQ-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H26O5S/c1-3-5-13-19(25(22,23)15-10-7-6-8-11-15)16(12-14-20)17(9-4-2)24-18(19)21/h3,6-8,10-11,16-17,20H,1,4-5,9,12-14H2,2H3/t16-,17-,19+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one has a molecular weight of 366.48 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one is sourced from PubChem (CID 44580243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).