(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol

C10H18O3 — CID 124674049

IUPAC(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C10H18O3/c1-9(2)6-4-5-10(3,13-9)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyZYIMYSPLJFAHIA-JIOCBJNQSA-N
MW186.25 g/mol
LogP0.69
Rot. Bonds

About (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol

(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol (PubChem CID 124674049) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol.

Molecular Properties

Compound Name(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
PubChem CID124674049
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C10H18O3/c1-9(2)6-4-5-10(3,13-9)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyZYIMYSPLJFAHIA-JIOCBJNQSA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol with MolForge

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Related Compounds

(1R,4R,5R,6R)-1,3,3-trimethyl-6-pyrrolidin-1-yl-2-oxabicyclo[2.2.2]octan-5-ol
CID 98541609
1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
(1R,4R,5R,6R)-1,3,3-trimethyl-6-morpholin-4-yl-2-oxabicyclo[2.2.2]octan-5-ol
CID 98541620
5,7,7-trimethyl-3,6-dioxatricyclo[3.2.2.02,4]nonane
CID 3936995
5,7,7-trimethyl-6-oxabicyclo[3.2.2]nonan-4-ol
CID 13423312
(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
CID 101389805
(1R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
CID 130741525
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
phenyl-[(1R,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
CID 98540800
(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
CID 130809034
(3S,6S)-6-[(4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2,2,6-trimethyloxan-3-ol
CID 102228759
(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
CID 98501469

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol?
The IUPAC name of (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol (CID 124674049) is (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol.
What is the SMILES notation for (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol?
The canonical SMILES for (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol is CC1(C)O[C@@]2(C)CC[C@@H]1[C@H](O)[C@H]2O.
What is the InChIKey of (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol?
The InChIKey is ZYIMYSPLJFAHIA-JIOCBJNQSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2)6-4-5-10(3,13-9)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1.
What are the key properties of (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol?
(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol has a molecular weight of 186.25 g/mol, XLogP of 0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol is sourced from PubChem (CID 124674049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).