[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate

C19H25NO6 — CID 10808698

IUPAC[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@H]3CCO[C@H]3ON2O1
InChIInChI=1S/C19H25NO6/c1-2-3-10-22-16-12-15(24-18(21)13-7-5-4-6-8-13)17-14-9-11-23-19(14)26-20(17)25-16/h4-8,14-17,19H,2-3,9-12H2,1H3/t14-,15-,16-,17+,19+/m1/s1
InChIKeyOUSGKJOVFPQVKJ-RXYDEIHYSA-N
MW363.41 g/mol
LogP2.67
Rot. Bonds6

About [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate

[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate (PubChem CID 10808698) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
PubChem CID10808698
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@H]3CCO[C@H]3ON2O1
InChIInChI=1S/C19H25NO6/c1-2-3-10-22-16-12-15(24-18(21)13-7-5-4-6-8-13)17-14-9-11-23-19(14)26-20(17)25-16/h4-8,14-17,19H,2-3,9-12H2,1H3/t14-,15-,16-,17+,19+/m1/s1
InChIKeyOUSGKJOVFPQVKJ-RXYDEIHYSA-N
XLogP2.67
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate with MolForge

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Related Compounds

[(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
CID 10623556
methyl (2R,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134924650
methyl (2S,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134925195
[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate
CID 155930845
[2,2-Dimethyl-6-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 354457
methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10528769
methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10571761
[(1S,2S,6R,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10642457
ethyl (2R,3R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
CID 10645080
dimethyl (2R,3R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
CID 10694251
ethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-3-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10740152
[(2S,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
CID 10837381

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate?
The IUPAC name of [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate (CID 10808698) is [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate.
What is the SMILES notation for [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate?
The canonical SMILES for [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate is CCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@H]3CCO[C@H]3ON2O1.
What is the InChIKey of [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate?
The InChIKey is OUSGKJOVFPQVKJ-RXYDEIHYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-2-3-10-22-16-12-15(24-18(21)13-7-5-4-6-8-13)17-14-9-11-23-19(14)26-20(17)25-16/h4-8,14-17,19H,2-3,9-12H2,1H3/t14-,15-,16-,17+,19+/m1/s1.
What are the key properties of [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate?
[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate has a molecular weight of 363.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate is sourced from PubChem (CID 10808698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).