2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol

C6H8O4 — CID 549469

IUPAC2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol
SMILESOC1C2OC3COC1C3O2
InChIInChI=1S/C6H8O4/c7-3-5-4-2(1-8-5)9-6(3)10-4/h2-7H,1H2
InChIKeyXOTJGHCMZOLIPX-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.13
Rot. Bonds

About 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol

2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol (PubChem CID 549469) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol.

Molecular Properties

Compound Name2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol
PubChem CID549469
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol
SMILESOC1C2OC3COC1C3O2
InChIInChI=1S/C6H8O4/c7-3-5-4-2(1-8-5)9-6(3)10-4/h2-7H,1H2
InChIKeyXOTJGHCMZOLIPX-UHFFFAOYSA-N
XLogP-1.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol?
The IUPAC name of 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol (CID 549469) is 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol.
What is the SMILES notation for 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol?
The canonical SMILES for 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol is OC1C2OC3COC1C3O2.
What is the InChIKey of 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol?
The InChIKey is XOTJGHCMZOLIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-3-5-4-2(1-8-5)9-6(3)10-4/h2-7H,1H2.
What are the key properties of 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol?
2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol has a molecular weight of 144.13 g/mol, XLogP of -1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol is sourced from PubChem (CID 549469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).