(5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene

C17H27NO5 — CID 102505485

IUPAC(5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene
SMILESC[C@H]1COCc2cccc(n2)COC[C@H](C)OCCOCCO1
InChIInChI=1S/C17H27NO5/c1-14-10-20-12-16-4-3-5-17(18-16)13-21-11-15(2)23-9-7-19-6-8-22-14/h3-5,14-15H,6-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyDAMFSSNXHMOEBY-GJZGRUSLSA-N
MW325.40 g/mol
LogP1.96
Rot. Bonds

About (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene

(5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene (PubChem CID 102505485) has the molecular formula C17H27NO5 and a molecular weight of 325.40 g/mol. Its IUPAC name is (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene.

Molecular Properties

Compound Name(5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene
PubChem CID102505485
Molecular FormulaC17H27NO5
Molecular Weight325.40 g/mol
Exact Mass325.19
IUPAC Name(5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene
SMILESC[C@H]1COCc2cccc(n2)COC[C@H](C)OCCOCCO1
InChIInChI=1S/C17H27NO5/c1-14-10-20-12-16-4-3-5-17(18-16)13-21-11-15(2)23-9-7-19-6-8-22-14/h3-5,14-15H,6-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyDAMFSSNXHMOEBY-GJZGRUSLSA-N
XLogP1.96
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene?
The IUPAC name of (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene (CID 102505485) is (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene.
What is the SMILES notation for (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene?
The canonical SMILES for (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene is C[C@H]1COCc2cccc(n2)COC[C@H](C)OCCOCCO1.
What is the InChIKey of (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene?
The InChIKey is DAMFSSNXHMOEBY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27NO5/c1-14-10-20-12-16-4-3-5-17(18-16)13-21-11-15(2)23-9-7-19-6-8-22-14/h3-5,14-15H,6-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene?
(5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene has a molecular weight of 325.40 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13S)-5,13-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene is sourced from PubChem (CID 102505485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).