diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate

C24H32O6S — CID 11733053

IUPACdiethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1CC[C@@]2(CCCC=C2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H32O6S/c1-4-29-22(25)21(23(26)30-5-2)18-13-15-24(16-18)14-7-6-8-20(24)31(27,28)19-11-9-17(3)10-12-19/h8-12,18,21H,4-7,13-16H2,1-3H3/t18-,24-/m0/s1
InChIKeyRYUACPAFMRGKGC-UUOWRZLLSA-N
MW448.58 g/mol
LogP4.37
Rot. Bonds7

About diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate

diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate (PubChem CID 11733053) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate
PubChem CID11733053
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Namediethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1CC[C@@]2(CCCC=C2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H32O6S/c1-4-29-22(25)21(23(26)30-5-2)18-13-15-24(16-18)14-7-6-8-20(24)31(27,28)19-11-9-17(3)10-12-19/h8-12,18,21H,4-7,13-16H2,1-3H3/t18-,24-/m0/s1
InChIKeyRYUACPAFMRGKGC-UUOWRZLLSA-N
XLogP4.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10648479
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Dimethyl 3-[2-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 23203748
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate (CID 11733053) is diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1CC[C@@]2(CCCC=C2S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate?
The InChIKey is RYUACPAFMRGKGC-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H32O6S/c1-4-29-22(25)21(23(26)30-5-2)18-13-15-24(16-18)14-7-6-8-20(24)31(27,28)19-11-9-17(3)10-12-19/h8-12,18,21H,4-7,13-16H2,1-3H3/t18-,24-/m0/s1.
What are the key properties of diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate?
diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate has a molecular weight of 448.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate is sourced from PubChem (CID 11733053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).