[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate

C14H18O5 — CID 10999976

IUPAC[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
SMILESCO[C@@]12OCC[C@@H]3C[C@@](C)(C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C14H18O5/c1-8(15)19-10-7-13(2)6-9-4-5-18-14(17-3,11(9)10)12(13)16/h7,9,11H,4-6H2,1-3H3/t9-,11-,13+,14-/m1/s1
InChIKeyWATUXEKBLCGHMN-QIRAZROLSA-N
MW266.29 g/mol
LogP1.42
Rot. Bonds2

About [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate

[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate (PubChem CID 10999976) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
PubChem CID10999976
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
SMILESCO[C@@]12OCC[C@@H]3C[C@@](C)(C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C14H18O5/c1-8(15)19-10-7-13(2)6-9-4-5-18-14(17-3,11(9)10)12(13)16/h7,9,11H,4-6H2,1-3H3/t9-,11-,13+,14-/m1/s1
InChIKeyWATUXEKBLCGHMN-QIRAZROLSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate with MolForge

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Related Compounds

(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(3-Methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
CID 172742581
[(1S,3R,7S,8R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10858398
[(1S,3R,7S,8R)-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10944889
[(1S,3R,6R,7R,10R)-3-methoxy-1,10-dimethyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 11010920
(1S,3R,7S,8S)-9-bromo-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11011617
[(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
3-Methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 100982223
(1R,3S,7R,8S)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177428770
(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177450570

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate?
The IUPAC name of [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate (CID 10999976) is [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate.
What is the SMILES notation for [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate?
The canonical SMILES for [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate is CO[C@@]12OCC[C@@H]3C[C@@](C)(C=C(OC(C)=O)[C@@H]31)C2=O.
What is the InChIKey of [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate?
The InChIKey is WATUXEKBLCGHMN-QIRAZROLSA-N. The full InChI is InChI=1S/C14H18O5/c1-8(15)19-10-7-13(2)6-9-4-5-18-14(17-3,11(9)10)12(13)16/h7,9,11H,4-6H2,1-3H3/t9-,11-,13+,14-/m1/s1.
What are the key properties of [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate?
[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate has a molecular weight of 266.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate is sourced from PubChem (CID 10999976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).