6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one

C12H18O2 — CID 15519217

IUPAC6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
SMILESCC1OC(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O2/c1-7-10-3-8-2-9(4-10)6-11(5-8)12(13)14-7/h7-11H,2-6H2,1H3
InChIKeyXTZNXDCKWSTTKB-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.37
Rot. Bonds

About 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one

6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one (PubChem CID 15519217) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one.

Molecular Properties

Compound Name6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
PubChem CID15519217
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
SMILESCC1OC(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O2/c1-7-10-3-8-2-9(4-10)6-11(5-8)12(13)14-7/h7-11H,2-6H2,1H3
InChIKeyXTZNXDCKWSTTKB-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 89393676
4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
CID 123229983
8-amino-8-methyl-5-oxatricyclo[4.4.1.13,9]dodecan-4-one
CID 167249898
3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
9-oxatricyclo[5.3.1.03,8]undecan-10-one
CID 85194968
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
CID 129263937
benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 162055204
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
CID 124787312

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one?
The IUPAC name of 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one (CID 15519217) is 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one.
What is the SMILES notation for 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one?
The canonical SMILES for 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one is CC1OC(=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one?
The InChIKey is XTZNXDCKWSTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-10-3-8-2-9(4-10)6-11(5-8)12(13)14-7/h7-11H,2-6H2,1H3.
What are the key properties of 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one?
6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one is sourced from PubChem (CID 15519217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).