4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one

C33H39NO6S — CID 46914850

IUPAC4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one
SMILESC=CCC1=C(C(=C)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=C)C2=C(CC=C)C(=O)OC2(C)C)C(C)(C)OC1=O
InChIInChI=1S/C33H39NO6S/c1-10-12-24-28(32(6,7)39-30(24)35)21(4)26-18-34(41(37,38)23-16-14-20(3)15-17-23)19-27(26)22(5)29-25(13-11-2)31(36)40-33(29,8)9/h10-11,14-17,26-27H,1-2,4-5,12-13,18-19H2,3,6-9H3/t26-,27+
InChIKeyFQGWPOICFFQEFN-MKPDMIMOSA-N
MW577.74 g/mol
LogP5.76
Rot. Bonds10

About 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one

4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one (PubChem CID 46914850) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one.

Molecular Properties

Compound Name4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one
PubChem CID46914850
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one
SMILESC=CCC1=C(C(=C)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=C)C2=C(CC=C)C(=O)OC2(C)C)C(C)(C)OC1=O
InChIInChI=1S/C33H39NO6S/c1-10-12-24-28(32(6,7)39-30(24)35)21(4)26-18-34(41(37,38)23-16-14-20(3)15-17-23)19-27(26)22(5)29-25(13-11-2)31(36)40-33(29,8)9/h10-11,14-17,26-27H,1-2,4-5,12-13,18-19H2,3,6-9H3/t26-,27+
InChIKeyFQGWPOICFFQEFN-MKPDMIMOSA-N
XLogP5.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine
CID 11225977
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
3-[[1-(4-methylphenyl)sulfonylazetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122275171
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
CID 102456735

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one?
The IUPAC name of 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one (CID 46914850) is 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one.
What is the SMILES notation for 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one?
The canonical SMILES for 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one is C=CCC1=C(C(=C)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=C)C2=C(CC=C)C(=O)OC2(C)C)C(C)(C)OC1=O.
What is the InChIKey of 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one?
The InChIKey is FQGWPOICFFQEFN-MKPDMIMOSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-10-12-24-28(32(6,7)39-30(24)35)21(4)26-18-34(41(37,38)23-16-14-20(3)15-17-23)19-27(26)22(5)29-25(13-11-2)31(36)40-33(29,8)9/h10-11,14-17,26-27H,1-2,4-5,12-13,18-19H2,3,6-9H3/t26-,27+.
What are the key properties of 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one?
4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one has a molecular weight of 577.74 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one is sourced from PubChem (CID 46914850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).