4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one

C7H6O3 — CID 5257478

IUPAC4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
SMILESO=C1OC2C3OC3C3C1C23
InChIInChI=1S/C7H6O3/c8-7-3-1-2(3)5(10-7)6-4(1)9-6/h1-6H
InChIKeyRMGFOXPNSBDOOF-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.44
Rot. Bonds

About 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one

4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one (PubChem CID 5257478) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one.

Molecular Properties

Compound Name4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
PubChem CID5257478
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
SMILESO=C1OC2C3OC3C3C1C23
InChIInChI=1S/C7H6O3/c8-7-3-1-2(3)5(10-7)6-4(1)9-6/h1-6H
InChIKeyRMGFOXPNSBDOOF-UHFFFAOYSA-N
XLogP-0.44
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
The IUPAC name of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one (CID 5257478) is 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one.
What is the SMILES notation for 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
The canonical SMILES for 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one is O=C1OC2C3OC3C3C1C23.
What is the InChIKey of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
The InChIKey is RMGFOXPNSBDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-7-3-1-2(3)5(10-7)6-4(1)9-6/h1-6H.
What are the key properties of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one has a molecular weight of 138.12 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one is sourced from PubChem (CID 5257478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).