methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate

C20H22O7S — CID 11429658

IUPACmethyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C/C(=C\OC(C)=O)S(=O)(=O)c2ccccc2)CCC=C(C)C1=O
InChIInChI=1S/C20H22O7S/c1-14-8-7-11-20(18(14)22,19(23)26-3)12-17(13-27-15(2)21)28(24,25)16-9-5-4-6-10-16/h4-6,8-10,13H,7,11-12H2,1-3H3/b17-13+
InChIKeyKASUBYOHUBRCPN-GHRIWEEISA-N
MW406.46 g/mol
LogP2.72
Rot. Bonds6

About methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11429658) has the molecular formula C20H22O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID11429658
Molecular FormulaC20H22O7S
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Namemethyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C/C(=C\OC(C)=O)S(=O)(=O)c2ccccc2)CCC=C(C)C1=O
InChIInChI=1S/C20H22O7S/c1-14-8-7-11-20(18(14)22,19(23)26-3)12-17(13-27-15(2)21)28(24,25)16-9-5-4-6-10-16/h4-6,8-10,13H,7,11-12H2,1-3H3/b17-13+
InChIKeyKASUBYOHUBRCPN-GHRIWEEISA-N
XLogP2.72
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
CID 10569019
5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one
CID 10858410
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 135063931
tert-Butyl 2-acetyl-2-(3-methyl-2-butenyl)-4-(phenylsulfonyl)-4,5-hexadienoate
CID 373291
2-(Benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
CID 10042385
Methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 10936544
Diisobutyl 2-p-toluenesulfonyl-1,4-benzoquinone-3,6-dicarboxylate
CID 14121496

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 11429658) is methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1(C/C(=C\OC(C)=O)S(=O)(=O)c2ccccc2)CCC=C(C)C1=O.
What is the InChIKey of methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is KASUBYOHUBRCPN-GHRIWEEISA-N. The full InChI is InChI=1S/C20H22O7S/c1-14-8-7-11-20(18(14)22,19(23)26-3)12-17(13-27-15(2)21)28(24,25)16-9-5-4-6-10-16/h4-6,8-10,13H,7,11-12H2,1-3H3/b17-13+.
What are the key properties of methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11429658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).