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

C19H23NO4 — CID 71658124

IUPAC2-[(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
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@H](C=C2)[C@@]31CC[N+](C)(C)[O-]
InChIInChI=1S/C19H23NO4/c1-20(2,22)11-10-19-13-6-4-12-5-9-15(23-3)17(16(12)19)24-18(19)14(21)8-7-13/h4-6,9,13,18H,7-8,10-11H2,1-3H3/t13-,18+,19+/m1/s1
InChIKeyQYZVBPURIDYVFX-VMDGZTHMSA-N
MW329.40 g/mol
LogP2.66
Rot. Bonds4

About 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

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 (PubChem CID 71658124) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71658124
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[(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
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@H](C=C2)[C@@]31CC[N+](C)(C)[O-]
InChIInChI=1S/C19H23NO4/c1-20(2,22)11-10-19-13-6-4-12-5-9-15(23-3)17(16(12)19)24-18(19)14(21)8-7-13/h4-6,9,13,18H,7-8,10-11H2,1-3H3/t13-,18+,19+/m1/s1
InChIKeyQYZVBPURIDYVFX-VMDGZTHMSA-N
XLogP2.66
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
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
(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
CID 51040493
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate
CID 118975177
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
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
(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one
CID 129234813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1O[C@H]1C(=O)CC[C@@H](C=C2)[C@@]31CC[N+](C)(C)[O-].
What is the InChIKey of 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?
The InChIKey is QYZVBPURIDYVFX-VMDGZTHMSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20(2,22)11-10-19-13-6-4-12-5-9-15(23-3)17(16(12)19)24-18(19)14(21)8-7-13/h4-6,9,13,18H,7-8,10-11H2,1-3H3/t13-,18+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 329.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71658124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).