3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione

C14H14O3 — CID 15449233

IUPAC3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione
SMILESO=C1OC(=O)C23C4CCC5C4C4C(CCC42)C153
InChIInChI=1S/C14H14O3/c15-11-13-5-1-2-6-9(5)10-7(13)3-4-8(10)14(6,13)12(16)17-11/h5-10H,1-4H2
InChIKeyHBHYSDLLXWCWIF-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.37
Rot. Bonds

About 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione

3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione (PubChem CID 15449233) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione.

Molecular Properties

Compound Name3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione
PubChem CID15449233
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione
SMILESO=C1OC(=O)C23C4CCC5C4C4C(CCC42)C153
InChIInChI=1S/C14H14O3/c15-11-13-5-1-2-6-9(5)10-7(13)3-4-8(10)14(6,13)12(16)17-11/h5-10H,1-4H2
InChIKeyHBHYSDLLXWCWIF-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.37
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 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione?
The IUPAC name of 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione (CID 15449233) is 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione.
What is the SMILES notation for 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione?
The canonical SMILES for 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione is O=C1OC(=O)C23C4CCC5C4C4C(CCC42)C153.
What is the InChIKey of 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione?
The InChIKey is HBHYSDLLXWCWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-11-13-5-1-2-6-9(5)10-7(13)3-4-8(10)14(6,13)12(16)17-11/h5-10H,1-4H2.
What are the key properties of 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione?
3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione has a molecular weight of 230.26 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxahexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadecane-2,4-dione is sourced from PubChem (CID 15449233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).