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

C19H12O5 — CID 135196704

IUPAC18-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
SMILESCOc1ccc2oc3ccc4cc5c(cc4c3c(=O)c2c1)OCO5
InChIInChI=1S/C19H12O5/c1-21-11-3-5-14-13(7-11)19(20)18-12-8-17-16(22-9-23-17)6-10(12)2-4-15(18)24-14/h2-8H,9H2,1H3
InChIKeyKNAFHVAUFKILAB-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.84
Rot. Bonds1

About 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

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 (PubChem CID 135196704) has the molecular formula C19H12O5 and a molecular weight of 320.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID135196704
Molecular FormulaC19H12O5
Molecular Weight320.30 g/mol
Exact Mass320.07
IUPAC Name18-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
SMILESCOc1ccc2oc3ccc4cc5c(cc4c3c(=O)c2c1)OCO5
InChIInChI=1S/C19H12O5/c1-21-11-3-5-14-13(7-11)19(20)18-12-8-17-16(22-9-23-17)6-10(12)2-4-15(18)24-14/h2-8H,9H2,1H3
InChIKeyKNAFHVAUFKILAB-UHFFFAOYSA-N
XLogP3.84
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

18-methoxy-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
CID 135167625
2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one
CID 135196737
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
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
1,4-dihydroxy-7-methoxyxanthen-9-one
CID 15819467
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
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
1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one
CID 6221914
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
(8S)-8-(6-methoxy-4-oxochromen-3-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 99996095
2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2oc3ccc4cc5c(cc4c3c(=O)c2c1)OCO5.
What is the InChIKey of 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?
The InChIKey is KNAFHVAUFKILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O5/c1-21-11-3-5-14-13(7-11)19(20)18-12-8-17-16(22-9-23-17)6-10(12)2-4-15(18)24-14/h2-8H,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 320.30 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135196704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).