(2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane

C15H27NO6 — CID 126702380

IUPAC(2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
SMILESCOCCCO[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C15H27NO6/c1-10-13-11(9-12(21-10)19-7-4-6-17-2)16-5-8-20-15(18-3)14(16)22-13/h10-15H,4-9H2,1-3H3/t10-,11-,12+,13+,14+,15-/m0/s1
InChIKeyHUSSFXACVRUHOI-TVDPOAAXSA-N
MW317.38 g/mol
LogP0.57
Rot. Bonds6

About (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane

(2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 126702380) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
PubChem CID126702380
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
SMILESCOCCCO[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C15H27NO6/c1-10-13-11(9-12(21-10)19-7-4-6-17-2)16-5-8-20-15(18-3)14(16)22-13/h10-15H,4-9H2,1-3H3/t10-,11-,12+,13+,14+,15-/m0/s1
InChIKeyHUSSFXACVRUHOI-TVDPOAAXSA-N
XLogP0.57
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane (CID 126702380) is (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-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)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane is COCCCO[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)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is HUSSFXACVRUHOI-TVDPOAAXSA-N. The full InChI is InChI=1S/C15H27NO6/c1-10-13-11(9-12(21-10)19-7-4-6-17-2)16-5-8-20-15(18-3)14(16)22-13/h10-15H,4-9H2,1-3H3/t10-,11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
(2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 317.38 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,7S,9R,10S)-10-methoxy-4-(3-methoxypropoxy)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 126702380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).