2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C10H14O2 — CID 58734484

IUPAC2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1(C)C2CC3C(=O)OC1C3C2
InChIInChI=1S/C10H14O2/c1-10(2)5-3-6-7(4-5)9(11)12-8(6)10/h5-8H,3-4H2,1-2H3
InChIKeyNAOZOALSOHCLKU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.59
Rot. Bonds

About 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 58734484) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID58734484
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1(C)C2CC3C(=O)OC1C3C2
InChIInChI=1S/C10H14O2/c1-10(2)5-3-6-7(4-5)9(11)12-8(6)10/h5-8H,3-4H2,1-2H3
InChIKeyNAOZOALSOHCLKU-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
CID 58225723
2,2-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 59863847
[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 18336347
(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one
CID 155476116
2,2-dimethyl-4-azatricyclo[4.2.1.03,7]nonan-5-one
CID 131966011
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 147193848
(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
CID 58734387
4-oxatricyclo[4.3.1.03,7]decane-2,5-dione
CID 130028254
(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one
CID 11379321
2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 162213910

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 58734484) is 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC1(C)C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is NAOZOALSOHCLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)5-3-6-7(4-5)9(11)12-8(6)10/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 58734484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).