methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate

C13H18O5 — CID 10562880

IUPACmethyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(=O)[C@@H]2C[C@H]3COC[C@@]31O2
InChIInChI=1S/C13H18O5/c1-16-12(15)9-3-2-4-10(14)11-5-8-6-17-7-13(8,9)18-11/h8-9,11H,2-7H2,1H3/t8-,9-,11-,13+/m0/s1
InChIKeyWRKAKOXHIMKFGK-LKAMGYQZSA-N
MW254.28 g/mol
LogP0.70
Rot. Bonds1

About methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate

methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate (PubChem CID 10562880) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate
PubChem CID10562880
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(=O)[C@@H]2C[C@H]3COC[C@@]31O2
InChIInChI=1S/C13H18O5/c1-16-12(15)9-3-2-4-10(14)11-5-8-6-17-7-13(8,9)18-11/h8-9,11H,2-7H2,1H3/t8-,9-,11-,13+/m0/s1
InChIKeyWRKAKOXHIMKFGK-LKAMGYQZSA-N
XLogP0.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate?
The IUPAC name of methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate (CID 10562880) is methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate.
What is the SMILES notation for methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate?
The canonical SMILES for methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate is COC(=O)[C@@H]1CCCC(=O)[C@@H]2C[C@H]3COC[C@@]31O2.
What is the InChIKey of methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate?
The InChIKey is WRKAKOXHIMKFGK-LKAMGYQZSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-12(15)9-3-2-4-10(14)11-5-8-6-17-7-13(8,9)18-11/h8-9,11H,2-7H2,1H3/t8-,9-,11-,13+/m0/s1.
What are the key properties of methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate?
methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate is sourced from PubChem (CID 10562880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).