3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol

C9H16O3 — CID 57374370

IUPAC3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol
SMILESCC1CC2OC(CCC2O)C1O
InChIInChI=1S/C9H16O3/c1-5-4-8-6(10)2-3-7(12-8)9(5)11/h5-11H,2-4H2,1H3
InChIKeyCOCSQPSCOZGDPS-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.30
Rot. Bonds

About 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol

3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol (PubChem CID 57374370) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol.

Molecular Properties

Compound Name3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol
PubChem CID57374370
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol
SMILESCC1CC2OC(CCC2O)C1O
InChIInChI=1S/C9H16O3/c1-5-4-8-6(10)2-3-7(12-8)9(5)11/h5-11H,2-4H2,1H3
InChIKeyCOCSQPSCOZGDPS-UHFFFAOYSA-N
XLogP0.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,5R,6R)-9-oxabicyclo[4.2.1]nonane-2,5-diol
CID 93481856
7-oxabicyclo[2.2.1]heptane-2,3-diol
CID 130146529
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
cis-(1R,2S)-3-methylcyclopentane-1,2-diol
CID 66664692
(1S,2R,3S)-3-methylcyclopentane-1,2-diol
CID 11863599
3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen
CID 143301636
2,4-dioxabicyclo[3.2.1]octane-3,8-diol
CID 176878454
(2S,3R)-2,4,6-trimethyloxan-3-ol
CID 142458613
(1S,2S,3R,4S,5R)-5-methylcyclohexane-1,2,3,4-tetrol
CID 14158486
2-oxabicyclo[1.1.1]pentan-4-ol
CID 171036027
(1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-methylcyclopentane-1,2-diol
CID 90368841

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol?
The IUPAC name of 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol (CID 57374370) is 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol.
What is the SMILES notation for 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol?
The canonical SMILES for 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol is CC1CC2OC(CCC2O)C1O.
What is the InChIKey of 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol?
The InChIKey is COCSQPSCOZGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-4-8-6(10)2-3-7(12-8)9(5)11/h5-11H,2-4H2,1H3.
What are the key properties of 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol?
3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol has a molecular weight of 172.22 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol is sourced from PubChem (CID 57374370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).