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

C20H27NO5 — CID 163192274

IUPAC5,8-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
SMILESCOc1cc2c3c4c1OC1(OC)CC4(CCC1O)CCC3[N+](C)([O-])CC2
InChIInChI=1S/C20H27NO5/c1-21(23)9-6-12-10-14(24-2)18-17-16(12)13(21)4-7-19(17)8-5-15(22)20(11-19,25-3)26-18/h10,13,15,22H,4-9,11H2,1-3H3
InChIKeyQYUOYYHYLYJONM-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.55
Rot. Bonds2

About 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

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 (PubChem CID 163192274) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,8-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
PubChem CID163192274
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name5,8-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
SMILESCOc1cc2c3c4c1OC1(OC)CC4(CCC1O)CCC3[N+](C)([O-])CC2
InChIInChI=1S/C20H27NO5/c1-21(23)9-6-12-10-14(24-2)18-17-16(12)13(21)4-7-19(17)8-5-15(22)20(11-19,25-3)26-18/h10,13,15,22H,4-9,11H2,1-3H3
InChIKeyQYUOYYHYLYJONM-UHFFFAOYSA-N
XLogP2.55
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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
(1R,4R,13S,14S)-13-methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol
CID 162907796
(6R,6aS)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
CID 163189286
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
CID 40580557
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
(12S,13S)-15,16-dimethoxy-11-methyl-11-oxido-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol
CID 163184421
6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 65433390
(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
CID 15694680
5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
CID 67268706
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene
CID 67616949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c4c1OC1(OC)CC4(CCC1O)CCC3[N+](C)([O-])CC2.
What is the InChIKey of 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?
The InChIKey is QYUOYYHYLYJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21(23)9-6-12-10-14(24-2)18-17-16(12)13(21)4-7-19(17)8-5-15(22)20(11-19,25-3)26-18/h10,13,15,22H,4-9,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 361.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163192274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).