dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate

C14H16O8S2 — CID 988542

IUPACdimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C14H16O8S2/c1-21-13(15)11-10(9-6-4-3-5-7-9)12(14(16)22-2)24(19,20)8-23(11,17)18/h3-7,10-12H,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyLTCSYAOAYYRGCB-VXGBXAGGSA-N
MW376.41 g/mol
LogP-0.35
Rot. Bonds3

About dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate

dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate (PubChem CID 988542) has the molecular formula C14H16O8S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
PubChem CID988542
Molecular FormulaC14H16O8S2
Molecular Weight376.41 g/mol
Exact Mass376.03
IUPAC Namedimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C14H16O8S2/c1-21-13(15)11-10(9-6-4-3-5-7-9)12(14(16)22-2)24(19,20)8-23(11,17)18/h3-7,10-12H,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyLTCSYAOAYYRGCB-VXGBXAGGSA-N
XLogP-0.35
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 11860885
dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 2802399
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate
CID 24829194
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
methyl 3-phenylthiirane-2-carboxylate
CID 175667844
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
The IUPAC name of dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate (CID 988542) is dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
The canonical SMILES for dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate is COC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O.
What is the InChIKey of dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
The InChIKey is LTCSYAOAYYRGCB-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16O8S2/c1-21-13(15)11-10(9-6-4-3-5-7-9)12(14(16)22-2)24(19,20)8-23(11,17)18/h3-7,10-12H,8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate has a molecular weight of 376.41 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate is sourced from PubChem (CID 988542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).