dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate

C27H32O8SSe — CID 10054223

IUPACdimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)CC1(CS(=O)(=O)c2ccc(C)cc2)CC(C(=O)OC)(C(=O)OC)CC1C[Se]c1ccccc1
InChIInChI=1S/C27H32O8SSe/c1-19-10-12-21(13-11-19)36(31,32)18-26(15-23(28)33-2)17-27(24(29)34-3,25(30)35-4)14-20(26)16-37-22-8-6-5-7-9-22/h5-13,20H,14-18H2,1-4H3
InChIKeyYSDQJOXGJUEULU-UHFFFAOYSA-N
MW595.57 g/mol
LogP2.51
Rot. Bonds10

About dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate

dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 10054223) has the molecular formula C27H32O8SSe and a molecular weight of 595.57 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID10054223
Molecular FormulaC27H32O8SSe
Molecular Weight595.57 g/mol
Exact Mass596.10
IUPAC Namedimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)CC1(CS(=O)(=O)c2ccc(C)cc2)CC(C(=O)OC)(C(=O)OC)CC1C[Se]c1ccccc1
InChIInChI=1S/C27H32O8SSe/c1-19-10-12-21(13-11-19)36(31,32)18-26(15-23(28)33-2)17-27(24(29)34-3,25(30)35-4)14-20(26)16-37-22-8-6-5-7-9-22/h5-13,20H,14-18H2,1-4H3
InChIKeyYSDQJOXGJUEULU-UHFFFAOYSA-N
XLogP2.51
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
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
cis-methyl (1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344114
trans-methyl (1S,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344147
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
cis-methyl (1S,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344210
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344279

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate (CID 10054223) is dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)CC1(CS(=O)(=O)c2ccc(C)cc2)CC(C(=O)OC)(C(=O)OC)CC1C[Se]c1ccccc1.
What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is YSDQJOXGJUEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8SSe/c1-19-10-12-21(13-11-19)36(31,32)18-26(15-23(28)33-2)17-27(24(29)34-3,25(30)35-4)14-20(26)16-37-22-8-6-5-7-9-22/h5-13,20H,14-18H2,1-4H3.
What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 595.57 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10054223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).