methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate

C11H16O4 — CID 170305679

IUPACmethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C[C@H]1CC21OCCO1
InChIInChI=1S/C11H16O4/c1-13-10(12)9-5-8-4-7(9)6-11(8)14-2-3-15-11/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyOFCWQBQITHMERU-CIUDSAMLSA-N
MW212.24 g/mol
LogP0.95
Rot. Bonds1

About methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate

methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate (PubChem CID 170305679) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate
PubChem CID170305679
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C[C@H]1CC21OCCO1
InChIInChI=1S/C11H16O4/c1-13-10(12)9-5-8-4-7(9)6-11(8)14-2-3-15-11/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyOFCWQBQITHMERU-CIUDSAMLSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate?
The IUPAC name of methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate (CID 170305679) is methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate.
What is the SMILES notation for methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate?
The canonical SMILES for methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate is COC(=O)[C@H]1C[C@@H]2C[C@H]1CC21OCCO1.
What is the InChIKey of methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate?
The InChIKey is OFCWQBQITHMERU-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H16O4/c1-13-10(12)9-5-8-4-7(9)6-11(8)14-2-3-15-11/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate?
methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate is sourced from PubChem (CID 170305679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).