(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C11H18O3 — CID 15479319

IUPAC(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C(O)CO)C(=O)C2
InChIInChI=1S/C11H18O3/c1-10(2)7-3-4-11(10,8(13)5-7)9(14)6-12/h7,9,12,14H,3-6H2,1-2H3/t7-,9?,11+/m1/s1
InChIKeyPYUXSXIPVZGYJW-DLSRMIIKSA-N
MW198.26 g/mol
LogP0.74
Rot. Bonds2

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

(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 15479319) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID15479319
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C(O)CO)C(=O)C2
InChIInChI=1S/C11H18O3/c1-10(2)7-3-4-11(10,8(13)5-7)9(14)6-12/h7,9,12,14H,3-6H2,1-2H3/t7-,9?,11+/m1/s1
InChIKeyPYUXSXIPVZGYJW-DLSRMIIKSA-N
XLogP0.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90677105
(1R,4S)-7,7-dimethyl-1-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 129386391
(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 12014132
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 57367048
(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90677113
(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90677116
bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 91306431
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 15479319) is (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C(O)CO)C(=O)C2.
What is the InChIKey of (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PYUXSXIPVZGYJW-DLSRMIIKSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)7-3-4-11(10,8(13)5-7)9(14)6-12/h7,9,12,14H,3-6H2,1-2H3/t7-,9?,11+/m1/s1.
What are the key properties of (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 198.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 15479319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).