methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate

C8H12O4 — CID 152691642

IUPACmethyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)C12CCCC(OC1)O2
InChIInChI=1S/C8H12O4/c1-10-7(9)8-4-2-3-6(12-8)11-5-8/h6H,2-5H2,1H3
InChIKeyZPRLSEGBUGRUEI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.46
Rot. Bonds1

About methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate

methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 152691642) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID152691642
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)C12CCCC(OC1)O2
InChIInChI=1S/C8H12O4/c1-10-7(9)8-4-2-3-6(12-8)11-5-8/h6H,2-5H2,1H3
InChIKeyZPRLSEGBUGRUEI-UHFFFAOYSA-N
XLogP0.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate (CID 152691642) is methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)C12CCCC(OC1)O2.
What is the InChIKey of methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is ZPRLSEGBUGRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-10-7(9)8-4-2-3-6(12-8)11-5-8/h6H,2-5H2,1H3.
What are the key properties of methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 152691642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).