3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one

C13H12O3 — CID 44557219

IUPAC3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one
SMILESCc1cc2c3c(cc(=O)cc-3o1)CC(C)O2
InChIInChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3
InChIKeyFSDVTWRZVXYMTO-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.38
Rot. Bonds

About 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one

3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one (PubChem CID 44557219) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one.

Molecular Properties

Compound Name3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one
PubChem CID44557219
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one
SMILESCc1cc2c3c(cc(=O)cc-3o1)CC(C)O2
InChIInChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3
InChIKeyFSDVTWRZVXYMTO-UHFFFAOYSA-N
XLogP2.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one?
The IUPAC name of 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one (CID 44557219) is 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one.
What is the SMILES notation for 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one?
The canonical SMILES for 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one is Cc1cc2c3c(cc(=O)cc-3o1)CC(C)O2.
What is the InChIKey of 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one?
The InChIKey is FSDVTWRZVXYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3.
What are the key properties of 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one?
3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one has a molecular weight of 216.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),9-tetraen-11-one is sourced from PubChem (CID 44557219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).