10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C9H8O4 — CID 20677739

IUPAC10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(C3O)C12
InChIInChI=1S/C9H8O4/c10-7-3-1-2-4(7)6-5(3)8(11)13-9(6)12/h1-7,10H
InChIKeyQDTXFJMDGQJMCS-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.52
Rot. Bonds

About 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 20677739) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID20677739
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(C3O)C12
InChIInChI=1S/C9H8O4/c10-7-3-1-2-4(7)6-5(3)8(11)13-9(6)12/h1-7,10H
InChIKeyQDTXFJMDGQJMCS-UHFFFAOYSA-N
XLogP-0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 20677739) is 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C3C=CC(C3O)C12.
What is the InChIKey of 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QDTXFJMDGQJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-3-1-2-4(7)6-5(3)8(11)13-9(6)12/h1-7,10H.
What are the key properties of 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 180.16 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 20677739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).