(1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

C15H22O3 — CID 10911945

IUPAC(1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESC[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O
InChIInChI=1S/C15H22O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13+/m1/s1
InChIKeyUEOBEAJSRJXKEQ-XPCJQDJLSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

About (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

(1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (PubChem CID 10911945) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
PubChem CID10911945
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESC[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O
InChIInChI=1S/C15H22O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13+/m1/s1
InChIKeyUEOBEAJSRJXKEQ-XPCJQDJLSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The IUPAC name of (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (CID 10911945) is (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.
What is the SMILES notation for (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The canonical SMILES for (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is C[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O.
What is the InChIKey of (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The InChIKey is UEOBEAJSRJXKEQ-XPCJQDJLSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13+/m1/s1.
What are the key properties of (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
(1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is sourced from PubChem (CID 10911945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).