6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione

C18H8O4 — CID 58049866

IUPAC6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
SMILESO=C1c2cc3ccoc3cc2C(=O)c2cc3ccoc3cc21
InChIInChI=1S/C18H8O4/c19-17-11-5-9-1-3-21-15(9)7-13(11)18(20)12-6-10-2-4-22-16(10)8-14(12)17/h1-8H
InChIKeyBWCBVXIFYYZDSG-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.95
Rot. Bonds

About 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione

6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione (PubChem CID 58049866) has the molecular formula C18H8O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione.

Molecular Properties

Compound Name6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
PubChem CID58049866
Molecular FormulaC18H8O4
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Name6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
SMILESO=C1c2cc3ccoc3cc2C(=O)c2cc3ccoc3cc21
InChIInChI=1S/C18H8O4/c19-17-11-5-9-1-3-21-15(9)7-13(11)18(20)12-6-10-2-4-22-16(10)8-14(12)17/h1-8H
InChIKeyBWCBVXIFYYZDSG-UHFFFAOYSA-N
XLogP3.95
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione with MolForge

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CID 12314812

Frequently Asked Questions

What is the IUPAC name of 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The IUPAC name of 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione (CID 58049866) is 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione.
What is the SMILES notation for 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The canonical SMILES for 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione is O=C1c2cc3ccoc3cc2C(=O)c2cc3ccoc3cc21.
What is the InChIKey of 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The InChIKey is BWCBVXIFYYZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O4/c19-17-11-5-9-1-3-21-15(9)7-13(11)18(20)12-6-10-2-4-22-16(10)8-14(12)17/h1-8H.
What are the key properties of 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione has a molecular weight of 288.26 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione is sourced from PubChem (CID 58049866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).