9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

C13H16O5 — CID 100969480

IUPAC9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCOC1(OC)C(=O)C2C=C(C)C1C1OC(=O)CC21
InChIInChI=1S/C13H16O5/c1-6-4-8-7-5-9(14)18-11(7)10(6)13(16-2,17-3)12(8)15/h4,7-8,10-11H,5H2,1-3H3
InChIKeyZODTXCBUJQAQLD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.68
Rot. Bonds2

About 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (PubChem CID 100969480) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.

Molecular Properties

Compound Name9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
PubChem CID100969480
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCOC1(OC)C(=O)C2C=C(C)C1C1OC(=O)CC21
InChIInChI=1S/C13H16O5/c1-6-4-8-7-5-9(14)18-11(7)10(6)13(16-2,17-3)12(8)15/h4,7-8,10-11H,5H2,1-3H3
InChIKeyZODTXCBUJQAQLD-UHFFFAOYSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The IUPAC name of 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (CID 100969480) is 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.
What is the SMILES notation for 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The canonical SMILES for 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is COC1(OC)C(=O)C2C=C(C)C1C1OC(=O)CC21.
What is the InChIKey of 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The InChIKey is ZODTXCBUJQAQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-4-8-7-5-9(14)18-11(7)10(6)13(16-2,17-3)12(8)15/h4,7-8,10-11H,5H2,1-3H3.
What are the key properties of 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione has a molecular weight of 252.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is sourced from PubChem (CID 100969480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).