1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol

C9H14O3 — CID 130152486

IUPAC1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
SMILESCC12CC3OC(C1)C(C)(O2)C3O
InChIInChI=1S/C9H14O3/c1-8-3-5-7(10)9(2,12-8)6(4-8)11-5/h5-7,10H,3-4H2,1-2H3
InChIKeyVWBYAWMNRHUPFB-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.46
Rot. Bonds

About 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol

1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol (PubChem CID 130152486) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
PubChem CID130152486
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
SMILESCC12CC3OC(C1)C(C)(O2)C3O
InChIInChI=1S/C9H14O3/c1-8-3-5-7(10)9(2,12-8)6(4-8)11-5/h5-7,10H,3-4H2,1-2H3
InChIKeyVWBYAWMNRHUPFB-UHFFFAOYSA-N
XLogP0.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol?
The IUPAC name of 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol (CID 130152486) is 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol?
The canonical SMILES for 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol is CC12CC3OC(C1)C(C)(O2)C3O.
What is the InChIKey of 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol?
The InChIKey is VWBYAWMNRHUPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8-3-5-7(10)9(2,12-8)6(4-8)11-5/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol?
1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol has a molecular weight of 170.21 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol is sourced from PubChem (CID 130152486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).