16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one

C18H9FO4 — CID 135193875

IUPAC16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one
SMILESO=c1c2ccc3cc4c(cc3c2oc2cccc(F)c12)OCO4
InChIInChI=1S/C18H9FO4/c19-12-2-1-3-13-16(12)17(20)10-5-4-9-6-14-15(22-8-21-14)7-11(9)18(10)23-13/h1-7H,8H2
InChIKeyFFJHVXCCRGDKKH-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.97
Rot. Bonds

About 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one

16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one (PubChem CID 135193875) has the molecular formula C18H9FO4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one.

Molecular Properties

Compound Name16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one
PubChem CID135193875
Molecular FormulaC18H9FO4
Molecular Weight308.26 g/mol
Exact Mass308.05
IUPAC Name16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one
SMILESO=c1c2ccc3cc4c(cc3c2oc2cccc(F)c12)OCO4
InChIInChI=1S/C18H9FO4/c19-12-2-1-3-13-16(12)17(20)10-5-4-9-6-14-15(22-8-21-14)7-11(9)18(10)23-13/h1-7H,8H2
InChIKeyFFJHVXCCRGDKKH-UHFFFAOYSA-N
XLogP3.97
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.97
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'}

Analyze 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one with MolForge

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Related Compounds

16-methyl-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-14-one
CID 135193860
1-fluoro-6-hydroxy-5-methylxanthen-9-one
CID 15617002
1,8-difluoroxanthen-9-one
CID 135044827
18-methoxy-5,7,14-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135196704
1,11-difluorobenzo[a]xanthen-12-one
CID 135193836
6-fluoro-[1]benzofuro[3,2-b]chromen-11-one
CID 132822183
2,5-difluoro-3-iodochromen-4-one
CID 141326158
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
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one
CID 101151005
[1,3]dioxolo[4,5-g]isochromen-5-one
CID 15120993
3-amino-5-fluoroxanthen-9-one
CID 71946928
12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one
CID 135196797

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one?
The IUPAC name of 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one (CID 135193875) is 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one.
What is the SMILES notation for 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one?
The canonical SMILES for 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one is O=c1c2ccc3cc4c(cc3c2oc2cccc(F)c12)OCO4.
What is the InChIKey of 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one?
The InChIKey is FFJHVXCCRGDKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FO4/c19-12-2-1-3-13-16(12)17(20)10-5-4-9-6-14-15(22-8-21-14)7-11(9)18(10)23-13/h1-7H,8H2.
What are the key properties of 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one?
16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one has a molecular weight of 308.26 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one is sourced from PubChem (CID 135193875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).