[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate

C13H16O5 — CID 10933980

IUPAC[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@@]12OC[C@@H]3[C@@H](C)[C@@H](C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C13H16O5/c1-6-8-4-10(18-7(2)14)11-9(6)5-17-13(11,16-3)12(8)15/h4,6,8-9,11H,5H2,1-3H3/t6-,8+,9+,11+,13+/m0/s1
InChIKeySPXNLUMAURKTDO-ZJEHMPDVSA-N
MW252.27 g/mol
LogP0.89
Rot. Bonds2

About [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate

[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (PubChem CID 10933980) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
PubChem CID10933980
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@@]12OC[C@@H]3[C@@H](C)[C@@H](C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C13H16O5/c1-6-8-4-10(18-7(2)14)11-9(6)5-17-13(11,16-3)12(8)15/h4,6,8-9,11H,5H2,1-3H3/t6-,8+,9+,11+,13+/m0/s1
InChIKeySPXNLUMAURKTDO-ZJEHMPDVSA-N
XLogP0.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The IUPAC name of [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (CID 10933980) is [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate.
What is the SMILES notation for [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The canonical SMILES for [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is CO[C@@]12OC[C@@H]3[C@@H](C)[C@@H](C=C(OC(C)=O)[C@@H]31)C2=O.
What is the InChIKey of [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The InChIKey is SPXNLUMAURKTDO-ZJEHMPDVSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-8-4-10(18-7(2)14)11-9(6)5-17-13(11,16-3)12(8)15/h4,6,8-9,11H,5H2,1-3H3/t6-,8+,9+,11+,13+/m0/s1.
What are the key properties of [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate has a molecular weight of 252.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is sourced from PubChem (CID 10933980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).