4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one

C11H14O3 — CID 58108179

IUPAC4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one
SMILESO=C1OC2CC3C4CCC(C4)C3C2O1
InChIInChI=1S/C11H14O3/c12-11-13-8-4-7-5-1-2-6(3-5)9(7)10(8)14-11/h5-10H,1-4H2
InChIKeyJOJRWSUIJBFGJB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.96
Rot. Bonds

About 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one

4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one (PubChem CID 58108179) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one.

Molecular Properties

Compound Name4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one
PubChem CID58108179
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one
SMILESO=C1OC2CC3C4CCC(C4)C3C2O1
InChIInChI=1S/C11H14O3/c12-11-13-8-4-7-5-1-2-6(3-5)9(7)10(8)14-11/h5-10H,1-4H2
InChIKeyJOJRWSUIJBFGJB-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one?
The IUPAC name of 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one (CID 58108179) is 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one.
What is the SMILES notation for 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one?
The canonical SMILES for 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one is O=C1OC2CC3C4CCC(C4)C3C2O1.
What is the InChIKey of 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one?
The InChIKey is JOJRWSUIJBFGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-11-13-8-4-7-5-1-2-6(3-5)9(7)10(8)14-11/h5-10H,1-4H2.
What are the key properties of 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one?
4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one has a molecular weight of 194.23 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridecan-5-one is sourced from PubChem (CID 58108179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).