2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C10H14O3 — CID 162700542

IUPAC2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1(C)C2CC3C(=O)OC1(C)C3O2
InChIInChI=1S/C10H14O3/c1-9(2)6-4-5-7(12-6)10(9,3)13-8(5)11/h5-7H,4H2,1-3H3
InChIKeyNBVXJBLBNLFMTN-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds

About 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 162700542) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID162700542
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1(C)C2CC3C(=O)OC1(C)C3O2
InChIInChI=1S/C10H14O3/c1-9(2)6-4-5-7(12-6)10(9,3)13-8(5)11/h5-7H,4H2,1-3H3
InChIKeyNBVXJBLBNLFMTN-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,8-Dioxatricyclo[4.2.1.0,3,7]nonan-5-one
CID 14622133
2-Methyl-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 169934925
6-Fluoro-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 169934928
(1R,5S,7S)-6,6-dimethyl-3,10-dioxatricyclo[5.2.1.01,5]decan-4-one
CID 21609529
2-Hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 15051548
(2-Methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 20632591
Methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 20632592
2-Methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 20758446
Methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 20764970
5,5',5',6-Tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 20789691
Tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 20829665
(9-Methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 57605471

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 162700542) is 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is CC1(C)C2CC3C(=O)OC1(C)C3O2.
What is the InChIKey of 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is NBVXJBLBNLFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2)6-4-5-7(12-6)10(9,3)13-8(5)11/h5-7H,4H2,1-3H3.
What are the key properties of 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 162700542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).