6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one

C20H26NO4+ — CID 23271942

IUPAC6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one
SMILESCOc1cc2c3c4c1OC1(OC)CC(=O)CCC41CCC3[NH+](C)CC2
InChIInChI=1S/C20H25NO4/c1-21-9-6-12-10-15(23-2)18-17-16(12)14(21)5-8-19(17)7-4-13(22)11-20(19,24-3)25-18/h10,14H,4-9,11H2,1-3H3/p+1
InChIKeyOYQUVODDBNXEBZ-UHFFFAOYSA-O
MW344.43 g/mol
LogP1.33
Rot. Bonds2

About 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one

6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one (PubChem CID 23271942) has the molecular formula C20H26NO4+ and a molecular weight of 344.43 g/mol. Its IUPAC name is 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one.

Molecular Properties

Compound Name6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one
PubChem CID23271942
Molecular FormulaC20H26NO4+
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one
SMILESCOc1cc2c3c4c1OC1(OC)CC(=O)CCC41CCC3[NH+](C)CC2
InChIInChI=1S/C20H25NO4/c1-21-9-6-12-10-15(23-2)18-17-16(12)14(21)5-8-19(17)7-4-13(22)11-20(19,24-3)25-18/h10,14H,4-9,11H2,1-3H3/p+1
InChIKeyOYQUVODDBNXEBZ-UHFFFAOYSA-O
XLogP1.33
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
CID 3578566
(12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
CID 86308182
2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-olate
CID 4516377
(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
CID 44658067
(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol
CID 138984579
5,8-dimethoxy-13-methyl-13-oxido-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
CID 163192274
1-[(11-hydroxy-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2-yl)oxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
CID 101497864
(1S,14R)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
CID 11911288
(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
CID 11877139
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312
(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
CID 154497789
(1R,14R)-20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol
CID 11911960

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one?
The IUPAC name of 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one (CID 23271942) is 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one.
What is the SMILES notation for 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one?
The canonical SMILES for 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one is COc1cc2c3c4c1OC1(OC)CC(=O)CCC41CCC3[NH+](C)CC2.
What is the InChIKey of 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one?
The InChIKey is OYQUVODDBNXEBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25NO4/c1-21-9-6-12-10-15(23-2)18-17-16(12)14(21)5-8-19(17)7-4-13(22)11-20(19,24-3)25-18/h10,14H,4-9,11H2,1-3H3/p+1.
What are the key properties of 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one?
6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one has a molecular weight of 344.43 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one is sourced from PubChem (CID 23271942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).