diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate

C20H24O5S — CID 10926913

IUPACdiethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O5S/c1-5-24-18(21)20(19(22)25-6-2)11-15(4)16(12-20)13-26(23)17-9-7-14(3)8-10-17/h7-10,13H,4-6,11-12H2,1-3H3/b16-13+/t26-/m1/s1
InChIKeyGJEVEOCUKXNJCF-CPAAIMDTSA-N
MW376.47 g/mol
LogP3.45
Rot. Bonds6

About diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate

diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate (PubChem CID 10926913) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
PubChem CID10926913
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Namediethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O5S/c1-5-24-18(21)20(19(22)25-6-2)11-15(4)16(12-20)13-26(23)17-9-7-14(3)8-10-17/h7-10,13H,4-6,11-12H2,1-3H3/b16-13+/t26-/m1/s1
InChIKeyGJEVEOCUKXNJCF-CPAAIMDTSA-N
XLogP3.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
CID 11145569
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
ethyl (1R,2R,3S)-2-(4-methylphenyl)sulfonyl-3-propylcyclopropane-1-carboxylate
CID 12170682

Frequently Asked Questions

What is the IUPAC name of diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate (CID 10926913) is diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate?
The InChIKey is GJEVEOCUKXNJCF-CPAAIMDTSA-N. The full InChI is InChI=1S/C20H24O5S/c1-5-24-18(21)20(19(22)25-6-2)11-15(4)16(12-20)13-26(23)17-9-7-14(3)8-10-17/h7-10,13H,4-6,11-12H2,1-3H3/b16-13+/t26-/m1/s1.
What are the key properties of diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate?
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate has a molecular weight of 376.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10926913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).