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

C19H24O4S — CID 11739536

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
SMILESC=CC[C@@H]1[C@@H](CCC)OC(=O)[C@@]1(CC=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O4S/c1-4-10-16-17(11-5-2)23-18(20)19(16,14-6-3)24(21,22)15-12-8-7-9-13-15/h4,6-9,12-13,16-17H,1,3,5,10-11,14H2,2H3/t16-,17-,19+/m1/s1
InChIKeyKNRAYPUVJPKGTH-LMMKCTJWSA-N
MW348.46 g/mol
LogP3.69
Rot. Bonds8

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

(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one (PubChem CID 11739536) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
PubChem CID11739536
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
SMILESC=CC[C@@H]1[C@@H](CCC)OC(=O)[C@@]1(CC=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O4S/c1-4-10-16-17(11-5-2)23-18(20)19(16,14-6-3)24(21,22)15-12-8-7-9-13-15/h4,6-9,12-13,16-17H,1,3,5,10-11,14H2,2H3/t16-,17-,19+/m1/s1
InChIKeyKNRAYPUVJPKGTH-LMMKCTJWSA-N
XLogP3.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one (CID 11739536) is (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one is C=CC[C@@H]1[C@@H](CCC)OC(=O)[C@@]1(CC=C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one?
The InChIKey is KNRAYPUVJPKGTH-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H24O4S/c1-4-10-16-17(11-5-2)23-18(20)19(16,14-6-3)24(21,22)15-12-8-7-9-13-15/h4,6-9,12-13,16-17H,1,3,5,10-11,14H2,2H3/t16-,17-,19+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one has a molecular weight of 348.46 g/mol, XLogP of 3.69, 8 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)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one is sourced from PubChem (CID 11739536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).