dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate

C24H26O8S — CID 134842749

IUPACdimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)CS(=O)(=O)CC1C1(c2ccccc2)OCCO1
InChIInChI=1S/C24H26O8S/c1-29-21(25)23(22(26)30-2)19(17-9-5-3-6-10-17)15-33(27,28)16-20(23)24(31-13-14-32-24)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKeyLKPAXHPULAJCFA-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.05
Rot. Bonds5

About dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate

dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate (PubChem CID 134842749) has the molecular formula C24H26O8S and a molecular weight of 474.53 g/mol. Its IUPAC name is dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate
PubChem CID134842749
Molecular FormulaC24H26O8S
Molecular Weight474.53 g/mol
Exact Mass474.13
IUPAC Namedimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)CS(=O)(=O)CC1C1(c2ccccc2)OCCO1
InChIInChI=1S/C24H26O8S/c1-29-21(25)23(22(26)30-2)19(17-9-5-3-6-10-17)15-33(27,28)16-20(23)24(31-13-14-32-24)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKeyLKPAXHPULAJCFA-UHFFFAOYSA-N
XLogP2.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]propanedioate
CID 11214563
tert-butyl (3S,4S,5S)-4-benzylsulfanyl-2-oxo-5-phenyloxolane-3-carboxylate
CID 168328952
Benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
CID 54081699
Benzyl rac-alpha-[[[1-[[2-(2-ethoxyethoxy)ethoxy]carbonyl]-1-methylethyl]sulfonyl]methyl]hydrocinnamate
CID 54520543
Benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate
CID 67808855
Benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate
CID 139609422
Methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate
CID 151206992
Methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate
CID 151246250
benzyl (2R)-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
CID 171076152
benzyl (2R)-2-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenyl]-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoate
CID 171076340
2-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 171077187
Benzyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoate
CID 171077591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate?
The IUPAC name of dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate (CID 134842749) is dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccccc2)CS(=O)(=O)CC1C1(c2ccccc2)OCCO1.
What is the InChIKey of dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate?
The InChIKey is LKPAXHPULAJCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8S/c1-29-21(25)23(22(26)30-2)19(17-9-5-3-6-10-17)15-33(27,28)16-20(23)24(31-13-14-32-24)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3.
What are the key properties of dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate?
dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate has a molecular weight of 474.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate is sourced from PubChem (CID 134842749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).