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

C20H26O4S — CID 44580244

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
SMILESC=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC=C
InChIInChI=1S/C20H26O4S/c1-4-7-15-20(25(22,23)16-13-9-8-10-14-16)17(11-5-2)18(12-6-3)24-19(20)21/h4-5,8-10,13-14,17-18H,1-2,6-7,11-12,15H2,3H3/t17-,18-,20+/m1/s1
InChIKeyYNKIVQLTPVEJCT-GGPKGHCWSA-N
MW362.49 g/mol
LogP4.08
Rot. Bonds9

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

(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one (PubChem CID 44580244) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
PubChem CID44580244
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
SMILESC=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC=C
InChIInChI=1S/C20H26O4S/c1-4-7-15-20(25(22,23)16-13-9-8-10-14-16)17(11-5-2)18(12-6-3)24-19(20)21/h4-5,8-10,13-14,17-18H,1-2,6-7,11-12,15H2,3H3/t17-,18-,20+/m1/s1
InChIKeyYNKIVQLTPVEJCT-GGPKGHCWSA-N
XLogP4.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one (CID 44580244) is (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one is C=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC=C.
What is the InChIKey of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one?
The InChIKey is YNKIVQLTPVEJCT-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H26O4S/c1-4-7-15-20(25(22,23)16-13-9-8-10-14-16)17(11-5-2)18(12-6-3)24-19(20)21/h4-5,8-10,13-14,17-18H,1-2,6-7,11-12,15H2,3H3/t17-,18-,20+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one has a molecular weight of 362.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one is sourced from PubChem (CID 44580244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).