19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one

C19H14NO5+ — CID 3084902

IUPAC19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
SMILESCOc1cc2cc[n+](C)c3c2c(c1O)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1
InChIKeyQOWCORXRCGDPJH-UHFFFAOYSA-O
MW336.32 g/mol
LogP2.32
Rot. Bonds1

About 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one

19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one (PubChem CID 3084902) has the molecular formula C19H14NO5+ and a molecular weight of 336.32 g/mol. Its IUPAC name is 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one.

Molecular Properties

Compound Name19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
PubChem CID3084902
Molecular FormulaC19H14NO5+
Molecular Weight336.32 g/mol
Exact Mass336.09
IUPAC Name19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
SMILESCOc1cc2cc[n+](C)c3c2c(c1O)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1
InChIKeyQOWCORXRCGDPJH-UHFFFAOYSA-O
XLogP2.32
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
The IUPAC name of 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one (CID 3084902) is 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one.
What is the SMILES notation for 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
The canonical SMILES for 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one is COc1cc2cc[n+](C)c3c2c(c1O)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
The InChIKey is QOWCORXRCGDPJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1.
What are the key properties of 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one has a molecular weight of 336.32 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one is sourced from PubChem (CID 3084902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).