[(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate

C13H16O5 — CID 10944890

IUPAC[(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@]12OC[C@@H]3C[C@H](C1=O)C(C)=C(OC(C)=O)[C@@H]32
InChIInChI=1S/C13H16O5/c1-6-9-4-8-5-17-13(16-3,12(9)15)10(8)11(6)18-7(2)14/h8-10H,4-5H2,1-3H3/t8-,9-,10+,13+/m0/s1
InChIKeyMHROCKAPSBGYIP-QISWUMQESA-N
MW252.27 g/mol
LogP1.03
Rot. Bonds2

About [(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate

[(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (PubChem CID 10944890) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1S,3R,6R,7R)-3-methoxy-9-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-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
PubChem CID10944890
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@]12OC[C@@H]3C[C@H](C1=O)C(C)=C(OC(C)=O)[C@@H]32
InChIInChI=1S/C13H16O5/c1-6-9-4-8-5-17-13(16-3,12(9)15)10(8)11(6)18-7(2)14/h8-10H,4-5H2,1-3H3/t8-,9-,10+,13+/m0/s1
InChIKeyMHROCKAPSBGYIP-QISWUMQESA-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-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(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,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,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
(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10944054
(1S,3R,6R,7S)-3-methoxy-6,8-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10976686
(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11009132
[(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,6R,7S)-8-bromo-3-methoxy-9-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11033018

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,7R)-3-methoxy-9-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-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (CID 10944890) is [(1S,3R,6R,7R)-3-methoxy-9-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-9-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-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is CO[C@]12OC[C@@H]3C[C@H](C1=O)C(C)=C(OC(C)=O)[C@@H]32.
What is the InChIKey of [(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The InChIKey is MHROCKAPSBGYIP-QISWUMQESA-N. The full InChI is InChI=1S/C13H16O5/c1-6-9-4-8-5-17-13(16-3,12(9)15)10(8)11(6)18-7(2)14/h8-10H,4-5H2,1-3H3/t8-,9-,10+,13+/m0/s1.
What are the key properties of [(1S,3R,6R,7R)-3-methoxy-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
[(1S,3R,6R,7R)-3-methoxy-9-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-9-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is sourced from PubChem (CID 10944890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).