[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride

C16H18ClNO4 — CID 11120873

IUPAC[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride
SMILESCC(=O)O[C@@H]1c2cc3c(cc2C=[N+]2CCCC[C@H]12)OCO3.[Cl-]
InChIInChI=1S/C16H18NO4.ClH/c1-10(18)21-16-12-7-15-14(19-9-20-15)6-11(12)8-17-5-3-2-4-13(16)17;/h6-8,13,16H,2-5,9H2,1H3;1H/q+1;/p-1/t13-,16-;/m1./s1
InChIKeyFVOVAOMZMPKQSV-OALZAMAHSA-M
MW323.78 g/mol
LogP-0.98
Rot. Bonds1

About [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride

[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride (PubChem CID 11120873) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride.

Molecular Properties

Compound Name[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride
PubChem CID11120873
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride
SMILESCC(=O)O[C@@H]1c2cc3c(cc2C=[N+]2CCCC[C@H]12)OCO3.[Cl-]
InChIInChI=1S/C16H18NO4.ClH/c1-10(18)21-16-12-7-15-14(19-9-20-15)6-11(12)8-17-5-3-2-4-13(16)17;/h6-8,13,16H,2-5,9H2,1H3;1H/q+1;/p-1/t13-,16-;/m1./s1
InChIKeyFVOVAOMZMPKQSV-OALZAMAHSA-M
XLogP-0.98
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 718909
[(2R,3S,4R,6R,12R)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-12-yl] acetate
CID 23584538
[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 139089575
[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate
CID 166439516
cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099485
cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103235
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 41123671

Frequently Asked Questions

What is the IUPAC name of [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride?
The IUPAC name of [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride (CID 11120873) is [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride.
What is the SMILES notation for [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride?
The canonical SMILES for [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride is CC(=O)O[C@@H]1c2cc3c(cc2C=[N+]2CCCC[C@H]12)OCO3.[Cl-].
What is the InChIKey of [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride?
The InChIKey is FVOVAOMZMPKQSV-OALZAMAHSA-M. The full InChI is InChI=1S/C16H18NO4.ClH/c1-10(18)21-16-12-7-15-14(19-9-20-15)6-11(12)8-17-5-3-2-4-13(16)17;/h6-8,13,16H,2-5,9H2,1H3;1H/q+1;/p-1/t13-,16-;/m1./s1.
What are the key properties of [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride?
[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride has a molecular weight of 323.78 g/mol, XLogP of -0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride is sourced from PubChem (CID 11120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).