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

C19H12O4 — CID 135193860

IUPAC16-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
SMILESCc1cccc2oc3c(ccc4cc5c(cc43)OCO5)c(=O)c12
InChIInChI=1S/C19H12O4/c1-10-3-2-4-14-17(10)18(20)12-6-5-11-7-15-16(22-9-21-15)8-13(11)19(12)23-14/h2-8H,9H2,1H3
InChIKeyWAYIBXRYUVZHGS-UHFFFAOYSA-N
MW304.30 g/mol
LogP4.14
Rot. Bonds

About 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

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 (PubChem CID 135193860) has the molecular formula C19H12O4 and a molecular weight of 304.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID135193860
Molecular FormulaC19H12O4
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name16-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
SMILESCc1cccc2oc3c(ccc4cc5c(cc43)OCO5)c(=O)c12
InChIInChI=1S/C19H12O4/c1-10-3-2-4-14-17(10)18(20)12-6-5-11-7-15-16(22-9-21-15)8-13(11)19(12)23-14/h2-8H,9H2,1H3
InChIKeyWAYIBXRYUVZHGS-UHFFFAOYSA-N
XLogP4.14
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 54.14
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2oc3c(ccc4cc5c(cc43)OCO5)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is WAYIBXRYUVZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O4/c1-10-3-2-4-14-17(10)18(20)12-6-5-11-7-15-16(22-9-21-15)8-13(11)19(12)23-14/h2-8H,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 304.30 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135193860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).