[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate

C13H18O5 — CID 135010245

IUPAC[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)[C@H]2C[C@H]3O[C@]1(C)C[C@H]3O2
InChIInChI=1S/C13H18O5/c1-7(14)16-12-4-3-8(15)9-5-10-11(17-9)6-13(12,2)18-10/h9-12H,3-6H2,1-2H3/t9-,10-,11-,12+,13-/m1/s1
InChIKeyOIMWBGLJEOYIPA-NJMOYASZSA-N
MW254.28 g/mol
LogP0.99
Rot. Bonds1

About [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate

[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate (PubChem CID 135010245) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
PubChem CID135010245
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)[C@H]2C[C@H]3O[C@]1(C)C[C@H]3O2
InChIInChI=1S/C13H18O5/c1-7(14)16-12-4-3-8(15)9-5-10-11(17-9)6-13(12,2)18-10/h9-12H,3-6H2,1-2H3/t9-,10-,11-,12+,13-/m1/s1
InChIKeyOIMWBGLJEOYIPA-NJMOYASZSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate?
The IUPAC name of [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate (CID 135010245) is [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate.
What is the SMILES notation for [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate?
The canonical SMILES for [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate is CC(=O)O[C@H]1CCC(=O)[C@H]2C[C@H]3O[C@]1(C)C[C@H]3O2.
What is the InChIKey of [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate?
The InChIKey is OIMWBGLJEOYIPA-NJMOYASZSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(14)16-12-4-3-8(15)9-5-10-11(17-9)6-13(12,2)18-10/h9-12H,3-6H2,1-2H3/t9-,10-,11-,12+,13-/m1/s1.
What are the key properties of [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate?
[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate has a molecular weight of 254.28 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate is sourced from PubChem (CID 135010245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).