tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one

C26H42O4 — CID 159988507

IUPACtert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
SMILESCC1C(C)C2CC1C1COC(=O)CC21.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C14H24O2.C12H18O2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-6-7(2)9-3-8(6)10-4-12(13)14-5-11(9)10/h8-12H,6-7H2,1-5H3;6-11H,3-5H2,1-2H3
InChIKeyOGQHSKXMLZJYPD-UHFFFAOYSA-N
MW418.62 g/mol
LogP5.34
Rot. Bonds1

About tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one (PubChem CID 159988507) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one.

Molecular Properties

Compound Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
PubChem CID159988507
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
SMILESCC1C(C)C2CC1C1COC(=O)CC21.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C14H24O2.C12H18O2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-6-7(2)9-3-8(6)10-4-12(13)14-5-11(9)10/h8-12H,6-7H2,1-5H3;6-11H,3-5H2,1-2H3
InChIKeyOGQHSKXMLZJYPD-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one with MolForge

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Related Compounds

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one
CID 21049847
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756263
tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58669327
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 158545262
tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane
CID 159795466
methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161339427
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
The IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one (CID 159988507) is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one.
What is the SMILES notation for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
The canonical SMILES for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one is CC1C(C)C2CC1C1COC(=O)CC21.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
The InChIKey is OGQHSKXMLZJYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C12H18O2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-6-7(2)9-3-8(6)10-4-12(13)14-5-11(9)10/h8-12H,6-7H2,1-5H3;6-11H,3-5H2,1-2H3.
What are the key properties of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one has a molecular weight of 418.62 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one is sourced from PubChem (CID 159988507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).