dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate

C22H20O5 — CID 11222265

IUPACdimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)O[C@H]1C#Cc1ccccc1
InChIInChI=1S/C22H20O5/c1-25-20(23)22(21(24)26-2)15-18(17-11-7-4-8-12-17)27-19(22)14-13-16-9-5-3-6-10-16/h3-12,18-19H,15H2,1-2H3/t18-,19+/m1/s1
InChIKeySXGOJYLFFAGHTC-MOPGFXCFSA-N
MW364.40 g/mol
LogP2.90
Rot. Bonds3

About dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate

dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate (PubChem CID 11222265) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
PubChem CID11222265
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Namedimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)O[C@H]1C#Cc1ccccc1
InChIInChI=1S/C22H20O5/c1-25-20(23)22(21(24)26-2)15-18(17-11-7-4-8-12-17)27-19(22)14-13-16-9-5-3-6-10-16/h3-12,18-19H,15H2,1-2H3/t18-,19+/m1/s1
InChIKeySXGOJYLFFAGHTC-MOPGFXCFSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate
CID 12883098
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate (CID 11222265) is dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)O[C@H]1C#Cc1ccccc1.
What is the InChIKey of dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
The InChIKey is SXGOJYLFFAGHTC-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20O5/c1-25-20(23)22(21(24)26-2)15-18(17-11-7-4-8-12-17)27-19(22)14-13-16-9-5-3-6-10-16/h3-12,18-19H,15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 11222265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).