(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione

C13H18O3 — CID 10609057

IUPAC(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESCO[C@@H]1C(=O)C[C@H]2CC(=O)[C@]3(C)CCC[C@@]213
InChIInChI=1S/C13H18O3/c1-12-4-3-5-13(12)8(7-10(12)15)6-9(14)11(13)16-2/h8,11H,3-7H2,1-2H3/t8-,11+,12-,13+/m0/s1
InChIKeyZAHNYRGCGIYOLR-OQCKYNKVSA-N
MW222.28 g/mol
LogP1.74
Rot. Bonds1

About (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione

(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione (PubChem CID 10609057) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione.

Molecular Properties

Compound Name(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione
PubChem CID10609057
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESCO[C@@H]1C(=O)C[C@H]2CC(=O)[C@]3(C)CCC[C@@]213
InChIInChI=1S/C13H18O3/c1-12-4-3-5-13(12)8(7-10(12)15)6-9(14)11(13)16-2/h8,11H,3-7H2,1-2H3/t8-,11+,12-,13+/m0/s1
InChIKeyZAHNYRGCGIYOLR-OQCKYNKVSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The IUPAC name of (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione (CID 10609057) is (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione.
What is the SMILES notation for (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The canonical SMILES for (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione is CO[C@@H]1C(=O)C[C@H]2CC(=O)[C@]3(C)CCC[C@@]213.
What is the InChIKey of (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The InChIKey is ZAHNYRGCGIYOLR-OQCKYNKVSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-4-3-5-13(12)8(7-10(12)15)6-9(14)11(13)16-2/h8,11H,3-7H2,1-2H3/t8-,11+,12-,13+/m0/s1.
What are the key properties of (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione?
(1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione has a molecular weight of 222.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R)-2-methoxy-8-methyltricyclo[6.3.0.01,5]undecane-3,7-dione is sourced from PubChem (CID 10609057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).