9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione

C14H18O5 — CID 20743828

IUPAC9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
SMILESCCC1OC(CC)C2C3OC(C4C(=O)OC(=O)C34)C12
InChIInChI=1S/C14H18O5/c1-3-5-7-8(6(4-2)17-5)12-10-9(11(7)18-12)13(15)19-14(10)16/h5-12H,3-4H2,1-2H3
InChIKeyPHDBMBCEFDOZCD-UHFFFAOYSA-N
MW266.29 g/mol
LogP0.90
Rot. Bonds2

About 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione

9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione (PubChem CID 20743828) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione.

Molecular Properties

Compound Name9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
PubChem CID20743828
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
SMILESCCC1OC(CC)C2C3OC(C4C(=O)OC(=O)C34)C12
InChIInChI=1S/C14H18O5/c1-3-5-7-8(6(4-2)17-5)12-10-9(11(7)18-12)13(15)19-14(10)16/h5-12H,3-4H2,1-2H3
InChIKeyPHDBMBCEFDOZCD-UHFFFAOYSA-N
XLogP0.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The IUPAC name of 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione (CID 20743828) is 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione.
What is the SMILES notation for 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The canonical SMILES for 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione is CCC1OC(CC)C2C3OC(C4C(=O)OC(=O)C34)C12.
What is the InChIKey of 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The InChIKey is PHDBMBCEFDOZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-5-7-8(6(4-2)17-5)12-10-9(11(7)18-12)13(15)19-14(10)16/h5-12H,3-4H2,1-2H3.
What are the key properties of 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione has a molecular weight of 266.29 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione is sourced from PubChem (CID 20743828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).