dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate

C18H18O5S — CID 11537523

IUPACdimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)O[C@@H]1c1cccs1
InChIInChI=1S/C18H18O5S/c1-21-16(19)18(17(20)22-2)11-13(12-7-4-3-5-8-12)23-15(18)14-9-6-10-24-14/h3-10,13,15H,11H2,1-2H3/t13-,15-/m1/s1
InChIKeyUCTHCLFCPMPCBN-UKRRQHHQSA-N
MW346.40 g/mol
LogP3.28
Rot. Bonds4

About dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate

dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate (PubChem CID 11537523) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
PubChem CID11537523
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Namedimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)O[C@@H]1c1cccs1
InChIInChI=1S/C18H18O5S/c1-21-16(19)18(17(20)22-2)11-13(12-7-4-3-5-8-12)23-15(18)14-9-6-10-24-14/h3-10,13,15H,11H2,1-2H3/t13-,15-/m1/s1
InChIKeyUCTHCLFCPMPCBN-UKRRQHHQSA-N
XLogP3.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
CID 123672356
tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate
CID 101473857
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate (CID 11537523) is dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)O[C@@H]1c1cccs1.
What is the InChIKey of dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate?
The InChIKey is UCTHCLFCPMPCBN-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H18O5S/c1-21-16(19)18(17(20)22-2)11-13(12-7-4-3-5-8-12)23-15(18)14-9-6-10-24-14/h3-10,13,15H,11H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate?
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate is sourced from PubChem (CID 11537523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).