methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate

C19H22O5S — CID 134831276

IUPACmethyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@]12CC(S(=O)(=O)c1ccc(C)cc1)=C(C)C2=O
InChIInChI=1S/C19H22O5S/c1-12-6-8-14(9-7-12)25(22,23)16-11-19(17(20)13(16)2)10-4-5-15(19)18(21)24-3/h6-9,15H,4-5,10-11H2,1-3H3/t15-,19+/m1/s1
InChIKeyAQYBUKXWISABRS-BEFAXECRSA-N
MW362.45 g/mol
LogP2.98
Rot. Bonds3

About methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate

methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate (PubChem CID 134831276) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate
PubChem CID134831276
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namemethyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@]12CC(S(=O)(=O)c1ccc(C)cc1)=C(C)C2=O
InChIInChI=1S/C19H22O5S/c1-12-6-8-14(9-7-12)25(22,23)16-11-19(17(20)13(16)2)10-4-5-15(19)18(21)24-3/h6-9,15H,4-5,10-11H2,1-3H3/t15-,19+/m1/s1
InChIKeyAQYBUKXWISABRS-BEFAXECRSA-N
XLogP2.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate with MolForge

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
Methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 154337737
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
methyl (2S,3aR,7aR)-7a-(benzenesulfonyl)-2,5-dimethyl-7-oxo-1,3,3a,4-tetrahydroindene-2-carboxylate
CID 13943368
methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate
CID 134929927
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 135049980
tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate
CID 162406464
(3-Benzenesulfonyl-4-isobutyrylcyclopent-2-enyl)acetic acid, methyl ester
CID 537847
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485

Frequently Asked Questions

What is the IUPAC name of methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate (CID 134831276) is methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate is COC(=O)[C@H]1CCC[C@]12CC(S(=O)(=O)c1ccc(C)cc1)=C(C)C2=O.
What is the InChIKey of methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is AQYBUKXWISABRS-BEFAXECRSA-N. The full InChI is InChI=1S/C19H22O5S/c1-12-6-8-14(9-7-12)25(22,23)16-11-19(17(20)13(16)2)10-4-5-15(19)18(21)24-3/h6-9,15H,4-5,10-11H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate?
methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 134831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).