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

C24H26O5S — CID 135050412

IUPAC(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCc1ccc(S(=O)(=O)[C@]23C=C[C@H](C[C@@H]2O[C@H](c2ccccc2)C(C)C)OC3=O)cc1
InChIInChI=1S/C24H26O5S/c1-16(2)22(18-7-5-4-6-8-18)29-21-15-19-13-14-24(21,23(25)28-19)30(26,27)20-11-9-17(3)10-12-20/h4-14,16,19,21-22H,15H2,1-3H3/t19-,21+,22+,24-/m1/s1
InChIKeyDHVHYKYMTZOJHZ-LKFPXLSTSA-N
MW426.53 g/mol
LogP4.18
Rot. Bonds6

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

(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 135050412) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID135050412
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCc1ccc(S(=O)(=O)[C@]23C=C[C@H](C[C@@H]2O[C@H](c2ccccc2)C(C)C)OC3=O)cc1
InChIInChI=1S/C24H26O5S/c1-16(2)22(18-7-5-4-6-8-18)29-21-15-19-13-14-24(21,23(25)28-19)30(26,27)20-11-9-17(3)10-12-20/h4-14,16,19,21-22H,15H2,1-3H3/t19-,21+,22+,24-/m1/s1
InChIKeyDHVHYKYMTZOJHZ-LKFPXLSTSA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304
methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11374694
[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
14-(R,S)-Tosyloxy-6-thiaheptadecanoic acid benzyl ester
CID 15064509
5-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 15920907
5-[(4-Methylphenyl)sulfanyl]-6-phenyltetra-hydropyran-2-one
CID 129757130
(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911745
(1R,4S,8S)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911746
(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134921224

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 135050412) is (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is Cc1ccc(S(=O)(=O)[C@]23C=C[C@H](C[C@@H]2O[C@H](c2ccccc2)C(C)C)OC3=O)cc1.
What is the InChIKey of (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is DHVHYKYMTZOJHZ-LKFPXLSTSA-N. The full InChI is InChI=1S/C24H26O5S/c1-16(2)22(18-7-5-4-6-8-18)29-21-15-19-13-14-24(21,23(25)28-19)30(26,27)20-11-9-17(3)10-12-20/h4-14,16,19,21-22H,15H2,1-3H3/t19-,21+,22+,24-/m1/s1.
What are the key properties of (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 426.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 135050412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).