2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

C12H16O3 — CID 159846951

IUPAC2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC1(C)OC(=O)C2(C)C3C=CC(O3)C12C
InChIInChI=1S/C12H16O3/c1-10(2)12(4)8-6-5-7(14-8)11(12,3)9(13)15-10/h5-8H,1-4H3
InChIKeyNPKVJHKVMKIMNC-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.67
Rot. Bonds

About 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 159846951) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID159846951
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC1(C)OC(=O)C2(C)C3C=CC(O3)C12C
InChIInChI=1S/C12H16O3/c1-10(2)12(4)8-6-5-7(14-8)11(12,3)9(13)15-10/h5-8H,1-4H3
InChIKeyNPKVJHKVMKIMNC-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985
[(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
CID 101348346
5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
CID 20789736
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(1R,6S)-7,7,9,9-tetramethyl-8,11-dioxa-10-selenatetracyclo[4.3.1.12,5.01,6]undec-3-ene
CID 139266088
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
4,4,5,5-tetramethyloxolan-2-one
CID 547832
3-methoxy-3,4,4-trimethyloxetan-2-one
CID 12611183
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89307420
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
5,5,6,6-tetramethylpyran-2-one
CID 141046909

Frequently Asked Questions

What is the IUPAC name of 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 159846951) is 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is CC1(C)OC(=O)C2(C)C3C=CC(O3)C12C.
What is the InChIKey of 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is NPKVJHKVMKIMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(2)12(4)8-6-5-7(14-8)11(12,3)9(13)15-10/h5-8H,1-4H3.
What are the key properties of 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 159846951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).