(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one

C11H18O — CID 130754394

IUPAC(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
SMILESCC1C(=O)[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C11H18O/c1-7-9(12)8-5-6-11(7,4)10(8,2)3/h7-8H,5-6H2,1-4H3/t7?,8-,11+/m0/s1
InChIKeyPVJBDKPUGIYGTI-CUROVOOSSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds

About (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one (PubChem CID 130754394) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
PubChem CID130754394
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
SMILESCC1C(=O)[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C11H18O/c1-7-9(12)8-5-6-11(7,4)10(8,2)3/h7-8H,5-6H2,1-4H3/t7?,8-,11+/m0/s1
InChIKeyPVJBDKPUGIYGTI-CUROVOOSSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride
CID 11010769
(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51420386
(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11031420
(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one
CID 51426530
1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
CID 2750624
(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one
CID 98152570
4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
CID 136883863
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one
CID 163092264
1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one
CID 6612016
(1S,3Z,4R)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 16658761

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one (CID 130754394) is (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one is CC1C(=O)[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PVJBDKPUGIYGTI-CUROVOOSSA-N. The full InChI is InChI=1S/C11H18O/c1-7-9(12)8-5-6-11(7,4)10(8,2)3/h7-8H,5-6H2,1-4H3/t7?,8-,11+/m0/s1.
What are the key properties of (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 130754394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).