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

C12H16O3 — CID 11020088

IUPAC(1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESO=C1CCCC[C@@H]2C(=O)O[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C12H16O3/c13-9-4-2-1-3-8-11-7(9)5-6-10(11)15-12(8)14/h7-8,10-11H,1-6H2/t7-,8+,10-,11-/m1/s1
InChIKeyLUCYNHQRROTBEA-JZSSXWJLSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds

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

(1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (PubChem CID 11020088) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
PubChem CID11020088
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESO=C1CCCC[C@@H]2C(=O)O[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C12H16O3/c13-9-4-2-1-3-8-11-7(9)5-6-10(11)15-12(8)14/h7-8,10-11H,1-6H2/t7-,8+,10-,11-/m1/s1
InChIKeyLUCYNHQRROTBEA-JZSSXWJLSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The IUPAC name of (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (CID 11020088) is (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.
What is the SMILES notation for (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The canonical SMILES for (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is O=C1CCCC[C@@H]2C(=O)O[C@@H]3CC[C@H]1[C@H]23.
What is the InChIKey of (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The InChIKey is LUCYNHQRROTBEA-JZSSXWJLSA-N. The full InChI is InChI=1S/C12H16O3/c13-9-4-2-1-3-8-11-7(9)5-6-10(11)15-12(8)14/h7-8,10-11H,1-6H2/t7-,8+,10-,11-/m1/s1.
What are the key properties of (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
(1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione has a molecular weight of 208.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is sourced from PubChem (CID 11020088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).