ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate

C13H20O4 — CID 21175471

IUPACethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC[C@@H]1CC21OCCO1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)11-7-10-4-3-9(11)8-13(10)16-5-6-17-13/h9-11H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyVNVBGSFKCWCPJT-OUAUKWLOSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds2

About ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate

ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate (PubChem CID 21175471) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
PubChem CID21175471
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC[C@@H]1CC21OCCO1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)11-7-10-4-3-9(11)8-13(10)16-5-6-17-13/h9-11H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyVNVBGSFKCWCPJT-OUAUKWLOSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate with MolForge

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Related Compounds

(1'R,2'S,4'R)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-ol
CID 11593551
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10753307
ethyl (1R,3aR,7aS)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10824697
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 166941479
ethyl (1S,5R)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonane-6-carboxylate
CID 135040506

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The IUPAC name of ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate (CID 21175471) is ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The canonical SMILES for ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2CC[C@@H]1CC21OCCO1.
What is the InChIKey of ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The InChIKey is VNVBGSFKCWCPJT-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)11-7-10-4-3-9(11)8-13(10)16-5-6-17-13/h9-11H,2-8H2,1H3/t9-,10+,11-/m1/s1.
What are the key properties of ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate is sourced from PubChem (CID 21175471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).