(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one

C23H34O5S — CID 44580280

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
SMILESC=CCCCCCCOCC[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1CCC
InChIInChI=1S/C23H34O5S/c1-3-5-6-7-8-12-17-27-18-16-20-21(13-4-2)28-23(24)22(20)29(25,26)19-14-10-9-11-15-19/h3,9-11,14-15,20-22H,1,4-8,12-13,16-18H2,2H3/t20-,21-,22+/m1/s1
InChIKeyOYUSNZDXRZIQFQ-VSKRKVRLSA-N
MW422.59 g/mol
LogP4.71
Rot. Bonds14

About (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one (PubChem CID 44580280) has the molecular formula C23H34O5S and a molecular weight of 422.59 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
PubChem CID44580280
Molecular FormulaC23H34O5S
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
SMILESC=CCCCCCCOCC[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1CCC
InChIInChI=1S/C23H34O5S/c1-3-5-6-7-8-12-17-27-18-16-20-21(13-4-2)28-23(24)22(20)29(25,26)19-14-10-9-11-15-19/h3,9-11,14-15,20-22H,1,4-8,12-13,16-18H2,2H3/t20-,21-,22+/m1/s1
InChIKeyOYUSNZDXRZIQFQ-VSKRKVRLSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oct-7-enoxyethyl)-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one (CID 44580280) is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one is C=CCCCCCCOCC[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1CCC.
What is the InChIKey of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one?
The InChIKey is OYUSNZDXRZIQFQ-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H34O5S/c1-3-5-6-7-8-12-17-27-18-16-20-21(13-4-2)28-23(24)22(20)29(25,26)19-14-10-9-11-15-19/h3,9-11,14-15,20-22H,1,4-8,12-13,16-18H2,2H3/t20-,21-,22+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one has a molecular weight of 422.59 g/mol, XLogP of 4.71, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one is sourced from PubChem (CID 44580280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).