6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one

C18H10O4 — CID 135193746

IUPAC6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one
SMILESO=c1c2ccccc2oc2ccc3c4c(ccc3c12)OCO4
InChIInChI=1S/C18H10O4/c19-17-12-3-1-2-4-13(12)22-14-7-6-11-10(16(14)17)5-8-15-18(11)21-9-20-15/h1-8H,9H2
InChIKeyMHLGCWLEYJMBEM-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.83
Rot. Bonds

About 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one

6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one (PubChem CID 135193746) has the molecular formula C18H10O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one.

Molecular Properties

Compound Name6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one
PubChem CID135193746
Molecular FormulaC18H10O4
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one
SMILESO=c1c2ccccc2oc2ccc3c4c(ccc3c12)OCO4
InChIInChI=1S/C18H10O4/c19-17-12-3-1-2-4-13(12)22-14-7-6-11-10(16(14)17)5-8-15-18(11)21-9-20-15/h1-8H,9H2
InChIKeyMHLGCWLEYJMBEM-UHFFFAOYSA-N
XLogP3.83
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one
CID 157153662
8-phenyl-[1,3]dioxolo[4,5-f]isochromen-6-one
CID 139694615
2,3-dihydro-[1,4]benzodioxino[8,7-b]xanthen-13-one
CID 135167543
8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one
CID 135196705
1-benzylxanthen-9-one
CID 18759523
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
4-methylpyrano[2,3-a]xanthene-2,12-dione
CID 13270680
5-methylbenzo[g][1,3]benzodioxole
CID 90367464
10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one
CID 162671341
1-aminooxyxanthen-9-one
CID 163930862
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
7-hydroxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936140

Frequently Asked Questions

What is the IUPAC name of 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one?
The IUPAC name of 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one (CID 135193746) is 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one.
What is the SMILES notation for 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one?
The canonical SMILES for 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one is O=c1c2ccccc2oc2ccc3c4c(ccc3c12)OCO4.
What is the InChIKey of 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one?
The InChIKey is MHLGCWLEYJMBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O4/c19-17-12-3-1-2-4-13(12)22-14-7-6-11-10(16(14)17)5-8-15-18(11)21-9-20-15/h1-8H,9H2.
What are the key properties of 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one?
6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one has a molecular weight of 290.27 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one is sourced from PubChem (CID 135193746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).