2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium

C19H24NO3+ — CID 3395836

IUPAC2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium
SMILESCOc1ccc2c3c1OC1C(O)C=CC(C=C2)C31CC[NH+](C)C
InChIInChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3/p+1
InChIKeyZOCTZZQDDXGIRB-UHFFFAOYSA-O
MW314.41 g/mol
LogP0.80
Rot. Bonds4

About 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium

2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium (PubChem CID 3395836) has the molecular formula C19H24NO3+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium.

Molecular Properties

Compound Name2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium
PubChem CID3395836
Molecular FormulaC19H24NO3+
Molecular Weight314.41 g/mol
Exact Mass314.18
IUPAC Name2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium
SMILESCOc1ccc2c3c1OC1C(O)C=CC(C=C2)C31CC[NH+](C)C
InChIInChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3/p+1
InChIKeyZOCTZZQDDXGIRB-UHFFFAOYSA-O
XLogP0.80
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium with MolForge

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Related Compounds

N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide
CID 11525286
2-[(8S,12R,13S)-2-methoxy-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6-tetraen-13-yl]-N,N-dimethylethanamine oxide
CID 71658124
13'-(2-chloroethyl)-2'-methoxyspiro[1,3-dioxolane-2,11'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6-tetraene]
CID 78141310
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(1S,6R,14R)-9-methoxy-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-ol
CID 146488110
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
CID 135199896
9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59987893
(4R,4aR,12bS)-4,13,13-trideuterio-9-methoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666785
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 14357532
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788

Frequently Asked Questions

What is the IUPAC name of 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium?
The IUPAC name of 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium (CID 3395836) is 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium.
What is the SMILES notation for 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium?
The canonical SMILES for 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium is COc1ccc2c3c1OC1C(O)C=CC(C=C2)C31CC[NH+](C)C.
What is the InChIKey of 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium?
The InChIKey is ZOCTZZQDDXGIRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3/p+1.
What are the key properties of 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium?
2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium has a molecular weight of 314.41 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium is sourced from PubChem (CID 3395836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).