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

C26H38O5S — CID 44580281

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
SMILESC=CCCCCCCOCC[C@@H]1[C@@H](CCC)OC(=O)[C@@]1(CC=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O5S/c1-4-7-8-9-10-14-20-30-21-18-23-24(15-5-2)31-25(27)26(23,19-6-3)32(28,29)22-16-12-11-13-17-22/h4,6,11-13,16-17,23-24H,1,3,5,7-10,14-15,18-21H2,2H3/t23-,24-,26+/m1/s1
InChIKeyKLODKUSIBHNMJN-MZKUHISZSA-N
MW462.65 g/mol
LogP5.66
Rot. Bonds16

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

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one (PubChem CID 44580281) has the molecular formula C26H38O5S and a molecular weight of 462.65 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
PubChem CID44580281
Molecular FormulaC26H38O5S
Molecular Weight462.65 g/mol
Exact Mass462.24
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
SMILESC=CCCCCCCOCC[C@@H]1[C@@H](CCC)OC(=O)[C@@]1(CC=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O5S/c1-4-7-8-9-10-14-20-30-21-18-23-24(15-5-2)31-25(27)26(23,19-6-3)32(28,29)22-16-12-11-13-17-22/h4,6,11-13,16-17,23-24H,1,3,5,7-10,14-15,18-21H2,2H3/t23-,24-,26+/m1/s1
InChIKeyKLODKUSIBHNMJN-MZKUHISZSA-N
XLogP5.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 55.66
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)-3-prop-2-enyl-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one (CID 44580281) is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one is C=CCCCCCCOCC[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)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
The InChIKey is KLODKUSIBHNMJN-MZKUHISZSA-N. The full InChI is InChI=1S/C26H38O5S/c1-4-7-8-9-10-14-20-30-21-18-23-24(15-5-2)31-25(27)26(23,19-6-3)32(28,29)22-16-12-11-13-17-22/h4,6,11-13,16-17,23-24H,1,3,5,7-10,14-15,18-21H2,2H3/t23-,24-,26+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one has a molecular weight of 462.65 g/mol, XLogP of 5.66, 16 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)-3-prop-2-enyl-5-propyloxolan-2-one is sourced from PubChem (CID 44580281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).