(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C9H14O2 — CID 51346405

IUPAC(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@@H](O)C(=O)[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-9(2)5-3-6(9)8(11)7(10)4-5/h5-7,10H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyMLOBETUCFXAOOL-DSYKOEDSSA-N
MW154.21 g/mol
LogP0.98
Rot. Bonds

About (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 51346405) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID51346405
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@@H](O)C(=O)[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-9(2)5-3-6(9)8(11)7(10)4-5/h5-7,10H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyMLOBETUCFXAOOL-DSYKOEDSSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 51346405) is (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CC1(C)[C@H]2C[C@@H](O)C(=O)[C@@H]1C2.
What is the InChIKey of (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is MLOBETUCFXAOOL-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)5-3-6(9)8(11)7(10)4-5/h5-7,10H,3-4H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 154.21 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 51346405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).