(1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one

C9H14O2 — CID 11084089

IUPAC(1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(O)CC[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-8(2)6-3-4-9(11,5-6)7(8)10/h6,11H,3-5H2,1-2H3/t6-,9-/m1/s1
InChIKeyTWNAIGXHWABTTR-HZGVNTEJSA-N
MW154.21 g/mol
LogP1.13
Rot. Bonds

About (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 11084089) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID11084089
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(O)CC[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-8(2)6-3-4-9(11,5-6)7(8)10/h6,11H,3-5H2,1-2H3/t6-,9-/m1/s1
InChIKeyTWNAIGXHWABTTR-HZGVNTEJSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one (CID 11084089) is (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@@]2(O)CC[C@@H]1C2.
What is the InChIKey of (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is TWNAIGXHWABTTR-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)6-3-4-9(11,5-6)7(8)10/h6,11H,3-5H2,1-2H3/t6-,9-/m1/s1.
What are the key properties of (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-hydroxy-3,3-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11084089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).