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

C18H24O5S — CID 11394036

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
SMILESC=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CCO
InChIInChI=1S/C18H24O5S/c1-3-8-16-15(11-13-19)18(12-4-2,17(20)23-16)24(21,22)14-9-6-5-7-10-14/h4-7,9-10,15-16,19H,2-3,8,11-13H2,1H3/t15-,16-,18+/m1/s1
InChIKeyFATQDDMSYIPSEM-NUJGCVRESA-N
MW352.45 g/mol
LogP2.50
Rot. Bonds8

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

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one (PubChem CID 11394036) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
PubChem CID11394036
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
SMILESC=CC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CCO
InChIInChI=1S/C18H24O5S/c1-3-8-16-15(11-13-19)18(12-4-2,17(20)23-16)24(21,22)14-9-6-5-7-10-14/h4-7,9-10,15-16,19H,2-3,8,11-13H2,1H3/t15-,16-,18+/m1/s1
InChIKeyFATQDDMSYIPSEM-NUJGCVRESA-N
XLogP2.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.50
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)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one (CID 11394036) is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one is C=CC[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)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
The InChIKey is FATQDDMSYIPSEM-NUJGCVRESA-N. The full InChI is InChI=1S/C18H24O5S/c1-3-8-16-15(11-13-19)18(12-4-2,17(20)23-16)24(21,22)14-9-6-5-7-10-14/h4-7,9-10,15-16,19H,2-3,8,11-13H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one has a molecular weight of 352.45 g/mol, XLogP of 2.50, 8 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)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one is sourced from PubChem (CID 11394036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).