8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one

C9H12O4 — CID 22034559

IUPAC8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OCC2C3CC(C(O)C3O)C12
InChIInChI=1S/C9H12O4/c10-7-3-1-4(8(7)11)6-5(3)2-13-9(6)12/h3-8,10-11H,1-2H2
InChIKeyINSPFFCMFKEJPI-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.85
Rot. Bonds

About 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one

8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 22034559) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID22034559
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OCC2C3CC(C(O)C3O)C12
InChIInChI=1S/C9H12O4/c10-7-3-1-4(8(7)11)6-5(3)2-13-9(6)12/h3-8,10-11H,1-2H2
InChIKeyINSPFFCMFKEJPI-UHFFFAOYSA-N
XLogP-0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 22034559) is 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one is O=C1OCC2C3CC(C(O)C3O)C12.
What is the InChIKey of 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is INSPFFCMFKEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7-3-1-4(8(7)11)6-5(3)2-13-9(6)12/h3-8,10-11H,1-2H2.
What are the key properties of 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 184.19 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 22034559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).