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

C13H16O5 — CID 11086245

IUPAC[(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@@]12OC[C@@H]3C[C@@](C)(C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C13H16O5/c1-7(14)18-9-5-12(2)4-8-6-17-13(16-3,10(8)9)11(12)15/h5,8,10H,4,6H2,1-3H3/t8-,10+,12-,13+/m0/s1
InChIKeyCSTIJJRFBLXAOW-YPWHJJHSSA-N
MW252.27 g/mol
LogP1.03
Rot. Bonds2

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

[(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (PubChem CID 11086245) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
PubChem CID11086245
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@@]12OC[C@@H]3C[C@@](C)(C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C13H16O5/c1-7(14)18-9-5-12(2)4-8-6-17-13(16-3,10(8)9)11(12)15/h5,8,10H,4,6H2,1-3H3/t8-,10+,12-,13+/m0/s1
InChIKeyCSTIJJRFBLXAOW-YPWHJJHSSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095253
(1R,3R,6R,7S,10S)-7-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095254
(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10967671
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(3-Methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid
CID 172767799
(1R,3R,6R,7S,10R)-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10511999
(1S,3R,6R,7S)-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10535370
(1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10846571
[(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
[(1S,3R,6R,7R,10R)-3-methoxy-9,10-dimethyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 10934395

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The IUPAC name of [(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (CID 11086245) is [(1S,3R,6R,7R)-3-methoxy-1-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)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The canonical SMILES for [(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is CO[C@@]12OC[C@@H]3C[C@@](C)(C=C(OC(C)=O)[C@@H]31)C2=O.
What is the InChIKey of [(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The InChIKey is CSTIJJRFBLXAOW-YPWHJJHSSA-N. The full InChI is InChI=1S/C13H16O5/c1-7(14)18-9-5-12(2)4-8-6-17-13(16-3,10(8)9)11(12)15/h5,8,10H,4,6H2,1-3H3/t8-,10+,12-,13+/m0/s1.
What are the key properties of [(1S,3R,6R,7R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
[(1S,3R,6R,7R)-3-methoxy-1-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 1.03, 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)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is sourced from PubChem (CID 11086245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).