(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione

C14H20O3 — CID 10561802

IUPAC(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESCOC1C(=O)C[C@H]2CC(=O)[C@@H]3CC(C)(C)C[C@]123
InChIInChI=1S/C14H20O3/c1-13(2)6-9-10(15)4-8-5-11(16)12(17-3)14(8,9)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+,12?,14+/m1/s1
InChIKeyZXCCFKYTTPVLOE-OBDGQMSQSA-N
MW236.31 g/mol
LogP1.99
Rot. Bonds1

About (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione

(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione (PubChem CID 10561802) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione.

Molecular Properties

Compound Name(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
PubChem CID10561802
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESCOC1C(=O)C[C@H]2CC(=O)[C@@H]3CC(C)(C)C[C@]123
InChIInChI=1S/C14H20O3/c1-13(2)6-9-10(15)4-8-5-11(16)12(17-3)14(8,9)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+,12?,14+/m1/s1
InChIKeyZXCCFKYTTPVLOE-OBDGQMSQSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The IUPAC name of (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione (CID 10561802) is (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione.
What is the SMILES notation for (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The canonical SMILES for (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione is COC1C(=O)C[C@H]2CC(=O)[C@@H]3CC(C)(C)C[C@]123.
What is the InChIKey of (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The InChIKey is ZXCCFKYTTPVLOE-OBDGQMSQSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)6-9-10(15)4-8-5-11(16)12(17-3)14(8,9)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+,12?,14+/m1/s1.
What are the key properties of (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
(1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione has a molecular weight of 236.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-2-methoxy-10,10-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione is sourced from PubChem (CID 10561802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).