[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate

C12H16O4 — CID 90662154

IUPAC[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1CC2C(=O)C(=O)C1(C)C2(C)C
InChIInChI=1S/C12H16O4/c1-6(13)16-8-5-7-9(14)10(15)12(8,4)11(7,2)3/h7-8H,5H2,1-4H3/t7?,8-,12?/m1/s1
InChIKeyIBRVHONNJUWZOO-UWZOBUBJSA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds1

About [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate

[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 90662154) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID90662154
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1CC2C(=O)C(=O)C1(C)C2(C)C
InChIInChI=1S/C12H16O4/c1-6(13)16-8-5-7-9(14)10(15)12(8,4)11(7,2)3/h7-8H,5H2,1-4H3/t7?,8-,12?/m1/s1
InChIKeyIBRVHONNJUWZOO-UWZOBUBJSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154292389
(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
CID 13492071
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate (CID 90662154) is [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1CC2C(=O)C(=O)C1(C)C2(C)C.
What is the InChIKey of [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is IBRVHONNJUWZOO-UWZOBUBJSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(13)16-8-5-7-9(14)10(15)12(8,4)11(7,2)3/h7-8H,5H2,1-4H3/t7?,8-,12?/m1/s1.
What are the key properties of [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate?
[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 90662154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).