(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione

C12H16O3 — CID 95907328

IUPAC(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
SMILESO=C1OC(=O)[C@@H]2CCCC3CCC[C@H]1C32
InChIInChI=1S/C12H16O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h7-10H,1-6H2/t7?,8-,9+,10?
InChIKeyWDIMUBDLUKCUID-XWJSGITJSA-N
MW208.26 g/mol
LogP1.90
Rot. Bonds

About (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione

(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione (PubChem CID 95907328) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
PubChem CID95907328
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
SMILESO=C1OC(=O)[C@@H]2CCCC3CCC[C@H]1C32
InChIInChI=1S/C12H16O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h7-10H,1-6H2/t7?,8-,9+,10?
InChIKeyWDIMUBDLUKCUID-XWJSGITJSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione?
The IUPAC name of (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione (CID 95907328) is (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione?
The canonical SMILES for (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione is O=C1OC(=O)[C@@H]2CCCC3CCC[C@H]1C32.
What is the InChIKey of (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione?
The InChIKey is WDIMUBDLUKCUID-XWJSGITJSA-N. The full InChI is InChI=1S/C12H16O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h7-10H,1-6H2/t7?,8-,9+,10?.
What are the key properties of (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione?
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione has a molecular weight of 208.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione is sourced from PubChem (CID 95907328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).