(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one

C11H18O — CID 130898720

IUPAC(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
SMILESC[C@H]1[C@H](C)C(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H18O/c1-6-7(2)10(12)9-5-8(6)11(9,3)4/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1
InChIKeyGVXXGSUADYSRPJ-MAUMQABQSA-N
MW166.26 g/mol
LogP2.50
Rot. Bonds

About (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one

(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one (PubChem CID 130898720) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
PubChem CID130898720
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
SMILESC[C@H]1[C@H](C)C(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H18O/c1-6-7(2)10(12)9-5-8(6)11(9,3)4/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1
InChIKeyGVXXGSUADYSRPJ-MAUMQABQSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one
CID 10660110
(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 50903533
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one
CID 130614756
(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 51346405
2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride
CID 126477890
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
2,2,3,5-tetramethylbicyclo[2.1.1]hexane
CID 123374497
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 130020507
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol
CID 130668671

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one (CID 130898720) is (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one is C[C@H]1[C@H](C)C(=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is GVXXGSUADYSRPJ-MAUMQABQSA-N. The full InChI is InChI=1S/C11H18O/c1-6-7(2)10(12)9-5-8(6)11(9,3)4/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one?
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 130898720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).