(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane

C12H21NO5 — CID 126546746

IUPAC(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C12H21NO5/c1-7-10-8(6-9(14-2)17-7)13-4-5-16-12(15-3)11(13)18-10/h7-12H,4-6H2,1-3H3/t7-,8-,9+,10+,11+,12-/m0/s1
InChIKeyVPYABNNLIBBQEN-UFFGRJIKSA-N
MW259.30 g/mol
LogP0.17
Rot. Bonds2

About (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane

(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 126546746) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
PubChem CID126546746
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C12H21NO5/c1-7-10-8(6-9(14-2)17-7)13-4-5-16-12(15-3)11(13)18-10/h7-12H,4-6H2,1-3H3/t7-,8-,9+,10+,11+,12-/m0/s1
InChIKeyVPYABNNLIBBQEN-UFFGRJIKSA-N
XLogP0.17
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane (CID 126546746) is (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane is CO[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.
What is the InChIKey of (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is VPYABNNLIBBQEN-UFFGRJIKSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7-10-8(6-9(14-2)17-7)13-4-5-16-12(15-3)11(13)18-10/h7-12H,4-6H2,1-3H3/t7-,8-,9+,10+,11+,12-/m0/s1.
What are the key properties of (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 259.30 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 126546746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).