9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol

C9H14O3 — CID 67963167

IUPAC9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol
SMILESCC1C2CC3C(OC(O)C13)C2O
InChIInChI=1S/C9H14O3/c1-3-4-2-5-6(3)9(11)12-8(5)7(4)10/h3-11H,2H2,1H3
InChIKeyOKKBCSREVJLTGE-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.03
Rot. Bonds

About 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol

9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol (PubChem CID 67963167) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol.

Molecular Properties

Compound Name9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol
PubChem CID67963167
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol
SMILESCC1C2CC3C(OC(O)C13)C2O
InChIInChI=1S/C9H14O3/c1-3-4-2-5-6(3)9(11)12-8(5)7(4)10/h3-11H,2H2,1H3
InChIKeyOKKBCSREVJLTGE-UHFFFAOYSA-N
XLogP-0.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
The IUPAC name of 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol (CID 67963167) is 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol.
What is the SMILES notation for 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
The canonical SMILES for 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol is CC1C2CC3C(OC(O)C13)C2O.
What is the InChIKey of 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
The InChIKey is OKKBCSREVJLTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-2-5-6(3)9(11)12-8(5)7(4)10/h3-11H,2H2,1H3.
What are the key properties of 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol has a molecular weight of 170.21 g/mol, XLogP of -0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol is sourced from PubChem (CID 67963167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).