[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol

C10H18O2 — CID 15172597

IUPAC[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol
SMILESCC12CCC(CC1)[C@@](C)(CO)O2
InChIInChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3/t8?,9?,10-/m1/s1
InChIKeyHTGSXANWVMWFEM-UDNWOFFPSA-N
MW170.25 g/mol
LogP1.72
Rot. Bonds1

About [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol

[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol (PubChem CID 15172597) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol
PubChem CID15172597
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol
SMILESCC12CCC(CC1)[C@@](C)(CO)O2
InChIInChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3/t8?,9?,10-/m1/s1
InChIKeyHTGSXANWVMWFEM-UDNWOFFPSA-N
XLogP1.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 2758
(2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 130151113
[(1S,2S,6S,9R,10R)-2,6,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methanol
CID 132551470
(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
CID 23244380
2-[3-(2-hydroxyethyl)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 162871161
(1R,2R,5S)-1,5-dimethyl-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14267340
2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 15876938
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methanol
CID 7054243
[2-(hydroxymethyl)-3,4-dimethyl-2-bicyclo[2.2.1]heptanyl]methanol
CID 139754074
(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
CID 14589060
2-(hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10130254
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol?
The IUPAC name of [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol (CID 15172597) is [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol.
What is the SMILES notation for [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol?
The canonical SMILES for [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol is CC12CCC(CC1)[C@@](C)(CO)O2.
What is the InChIKey of [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol?
The InChIKey is HTGSXANWVMWFEM-UDNWOFFPSA-N. The full InChI is InChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3/t8?,9?,10-/m1/s1.
What are the key properties of [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol?
[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol has a molecular weight of 170.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol is sourced from PubChem (CID 15172597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).