(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one

C24H26O5S — CID 134911745

IUPAC(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCC[C@@H](O[C@@H]1C[C@@H]2C=C[C@@]1(S(=O)(=O)c1ccc(C)cc1)C(=O)O2)c1ccccc1
InChIInChI=1S/C24H26O5S/c1-3-7-21(18-8-5-4-6-9-18)29-22-16-19-14-15-24(22,23(25)28-19)30(26,27)20-12-10-17(2)11-13-20/h4-6,8-15,19,21-22H,3,7,16H2,1-2H3/t19-,21+,22+,24-/m0/s1
InChIKeyUOOCUTKRVGEZRG-BQUSRXHISA-N
MW426.53 g/mol
LogP4.32
Rot. Bonds7

About (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134911745) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134911745
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCC[C@@H](O[C@@H]1C[C@@H]2C=C[C@@]1(S(=O)(=O)c1ccc(C)cc1)C(=O)O2)c1ccccc1
InChIInChI=1S/C24H26O5S/c1-3-7-21(18-8-5-4-6-9-18)29-22-16-19-14-15-24(22,23(25)28-19)30(26,27)20-12-10-17(2)11-13-20/h4-6,8-15,19,21-22H,3,7,16H2,1-2H3/t19-,21+,22+,24-/m0/s1
InChIKeyUOOCUTKRVGEZRG-BQUSRXHISA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
5-Tosyloxy-pentanecarboxylic acid benzyl ester
CID 88052114
benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
CID 58525990
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
4-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125

Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134911745) is (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one is CCC[C@@H](O[C@@H]1C[C@@H]2C=C[C@@]1(S(=O)(=O)c1ccc(C)cc1)C(=O)O2)c1ccccc1.
What is the InChIKey of (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is UOOCUTKRVGEZRG-BQUSRXHISA-N. The full InChI is InChI=1S/C24H26O5S/c1-3-7-21(18-8-5-4-6-9-18)29-22-16-19-14-15-24(22,23(25)28-19)30(26,27)20-12-10-17(2)11-13-20/h4-6,8-15,19,21-22H,3,7,16H2,1-2H3/t19-,21+,22+,24-/m0/s1.
What are the key properties of (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 426.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).