(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane

C17H23NO5 — CID 11290199

IUPAC(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@]12CCON(Cc3ccccc3)[C@H]1[C@@H]1O[C@H](C)OC[C@H]1O2
InChIInChI=1S/C17H23NO5/c1-12-20-11-14-15(22-12)16-17(19-2,23-14)8-9-21-18(16)10-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t12-,14-,15-,16+,17+/m1/s1
InChIKeyUTTUTAPIWCJXFX-MNLARUNXSA-N
MW321.37 g/mol
LogP1.70
Rot. Bonds3

About (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane

(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 11290199) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane
PubChem CID11290199
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@]12CCON(Cc3ccccc3)[C@H]1[C@@H]1O[C@H](C)OC[C@H]1O2
InChIInChI=1S/C17H23NO5/c1-12-20-11-14-15(22-12)16-17(19-2,23-14)8-9-21-18(16)10-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t12-,14-,15-,16+,17+/m1/s1
InChIKeyUTTUTAPIWCJXFX-MNLARUNXSA-N
XLogP1.70
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
CID 16220740
(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 16680957
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
(4aS,7S,7aS)-1-benzyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazine-4a,7-diol
CID 101838378
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane (CID 11290199) is (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane is CO[C@]12CCON(Cc3ccccc3)[C@H]1[C@@H]1O[C@H](C)OC[C@H]1O2.
What is the InChIKey of (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is UTTUTAPIWCJXFX-MNLARUNXSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-20-11-14-15(22-12)16-17(19-2,23-14)8-9-21-18(16)10-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t12-,14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane?
(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 321.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 11290199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).