4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone

C18H6O6 — CID 90856878

IUPAC4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone
SMILESO=c1oc(=O)c2c1c1ccc3ccccc3c1c1c(=O)oc(=O)c21
InChIInChI=1S/C18H6O6/c19-15-11-9-6-5-7-3-1-2-4-8(7)10(9)12-14(13(11)17(21)23-15)18(22)24-16(12)20/h1-6H
InChIKeyUCYUOVPLIUJJRC-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.80
Rot. Bonds

About 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone

4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone (PubChem CID 90856878) has the molecular formula C18H6O6 and a molecular weight of 318.24 g/mol. Its IUPAC name is 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone.

Molecular Properties

Compound Name4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone
PubChem CID90856878
Molecular FormulaC18H6O6
Molecular Weight318.24 g/mol
Exact Mass318.02
IUPAC Name4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone
SMILESO=c1oc(=O)c2c1c1ccc3ccccc3c1c1c(=O)oc(=O)c21
InChIInChI=1S/C18H6O6/c19-15-11-9-6-5-7-3-1-2-4-8(7)10(9)12-14(13(11)17(21)23-15)18(22)24-16(12)20/h1-6H
InChIKeyUCYUOVPLIUJJRC-UHFFFAOYSA-N
XLogP1.80
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone?
The IUPAC name of 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone (CID 90856878) is 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone.
What is the SMILES notation for 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone?
The canonical SMILES for 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone is O=c1oc(=O)c2c1c1ccc3ccccc3c1c1c(=O)oc(=O)c21.
What is the InChIKey of 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone?
The InChIKey is UCYUOVPLIUJJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6O6/c19-15-11-9-6-5-7-3-1-2-4-8(7)10(9)12-14(13(11)17(21)23-15)18(22)24-16(12)20/h1-6H.
What are the key properties of 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone?
4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone has a molecular weight of 318.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone is sourced from PubChem (CID 90856878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).