ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C10H14O4 — CID 162400717

IUPACethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#C[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C10H14O4/c1-5-7-8(9(11)12-6-2)14-10(3,4)13-7/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyQIRSUHUEPSZYRO-JGVFFNPUSA-N
MW198.22 g/mol
LogP0.70
Rot. Bonds2

About ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 162400717) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID162400717
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#C[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C10H14O4/c1-5-7-8(9(11)12-6-2)14-10(3,4)13-7/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyQIRSUHUEPSZYRO-JGVFFNPUSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 10782268
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 118151770
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
ethyl (4R,5R)-5-(5-chlorothiophen-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 122644435
oxiran-2-ylmethyl (4R,5S)-5-[(4R,5S)-2,2-dimethyl-5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134446873
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
trans-ethyl (1R,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134865011
methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155291401
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102230656

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 162400717) is ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C#C[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is QIRSUHUEPSZYRO-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-7-8(9(11)12-6-2)14-10(3,4)13-7/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 162400717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).