(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H16O2 — CID 7140164

IUPAC(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@H](O)[C@]1(C)CC2=O
InChIInChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6,8,12H,4-5H2,1-3H3/t6-,8-,10-/m0/s1
InChIKeyASKUROQIUGODMQ-HKPALBBZSA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds

About (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7140164) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7140164
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@H](O)[C@]1(C)CC2=O
InChIInChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6,8,12H,4-5H2,1-3H3/t6-,8-,10-/m0/s1
InChIKeyASKUROQIUGODMQ-HKPALBBZSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 156682460
(1S,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309992
(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one
CID 130271472
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
formaldehyde;bis((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol)
CID 174915941
(1S,2R,4S,5R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol
CID 129321785
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-11-one
CID 162623234
(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 177397625
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
1,5,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 89021501

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 7140164) is (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2C[C@H](O)[C@]1(C)CC2=O.
What is the InChIKey of (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ASKUROQIUGODMQ-HKPALBBZSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6,8,12H,4-5H2,1-3H3/t6-,8-,10-/m0/s1.
What are the key properties of (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7140164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).