(1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C9H14O2 — CID 134980956

IUPAC(1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@H]1C(O)C2=O
InChIInChI=1S/C9H14O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-7,10H,3-4H2,1-2H3/t5-,6+,7?/m0/s1
InChIKeySCWZFOUPTIGDBY-GFCOJPQKSA-N
MW154.21 g/mol
LogP0.98
Rot. Bonds

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

(1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 134980956) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID134980956
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@H]1C(O)C2=O
InChIInChI=1S/C9H14O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-7,10H,3-4H2,1-2H3/t5-,6+,7?/m0/s1
InChIKeySCWZFOUPTIGDBY-GFCOJPQKSA-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 (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 134980956) is (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@H]1C(O)C2=O.
What is the InChIKey of (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SCWZFOUPTIGDBY-GFCOJPQKSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-7,10H,3-4H2,1-2H3/t5-,6+,7?/m0/s1.
What are the key properties of (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]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 (1S,4R)-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 134980956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).