4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

C14H12O — CID 142657966

IUPAC4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESCC1=COc2c(C)ccc3cccc1c23
InChIInChI=1S/C14H12O/c1-9-6-7-11-4-3-5-12-10(2)8-15-14(9)13(11)12/h3-8H,1-2H3
InChIKeySYLWPSQMYWHHHO-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.90
Rot. Bonds

About 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (PubChem CID 142657966) has the molecular formula C14H12O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.

Molecular Properties

Compound Name4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
PubChem CID142657966
Molecular FormulaC14H12O
Molecular Weight196.25 g/mol
Exact Mass196.09
IUPAC Name4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESCC1=COc2c(C)ccc3cccc1c23
InChIInChI=1S/C14H12O/c1-9-6-7-11-4-3-5-12-10(2)8-15-14(9)13(11)12/h3-8H,1-2H3
InChIKeySYLWPSQMYWHHHO-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The IUPAC name of 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (CID 142657966) is 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.
What is the SMILES notation for 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The canonical SMILES for 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is CC1=COc2c(C)ccc3cccc1c23.
What is the InChIKey of 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The InChIKey is SYLWPSQMYWHHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O/c1-9-6-7-11-4-3-5-12-10(2)8-15-14(9)13(11)12/h3-8H,1-2H3.
What are the key properties of 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene has a molecular weight of 196.25 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is sourced from PubChem (CID 142657966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).