(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane

C14H27NO6 — CID 102121960

IUPAC(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane
SMILESC1COCCOCCO[C@H]2CNC[C@@H]2OCCOCCO1
InChIInChI=1S/C14H27NO6/c1-2-17-4-6-19-8-10-21-14-12-15-11-13(14)20-9-7-18-5-3-16-1/h13-15H,1-12H2/t13-,14-/m0/s1
InChIKeyJWTXLJJZYBYZPI-KBPBESRZSA-N
MW305.37 g/mol
LogP-0.56
Rot. Bonds

About (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane

(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane (PubChem CID 102121960) has the molecular formula C14H27NO6 and a molecular weight of 305.37 g/mol. Its IUPAC name is (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane.

Molecular Properties

Compound Name(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane
PubChem CID102121960
Molecular FormulaC14H27NO6
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Name(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane
SMILESC1COCCOCCO[C@H]2CNC[C@@H]2OCCOCCO1
InChIInChI=1S/C14H27NO6/c1-2-17-4-6-19-8-10-21-14-12-15-11-13(14)20-9-7-18-5-3-16-1/h13-15H,1-12H2/t13-,14-/m0/s1
InChIKeyJWTXLJJZYBYZPI-KBPBESRZSA-N
XLogP-0.56
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane?
The IUPAC name of (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane (CID 102121960) is (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane.
What is the SMILES notation for (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane?
The canonical SMILES for (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane is C1COCCOCCO[C@H]2CNC[C@@H]2OCCOCCO1.
What is the InChIKey of (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane?
The InChIKey is JWTXLJJZYBYZPI-KBPBESRZSA-N. The full InChI is InChI=1S/C14H27NO6/c1-2-17-4-6-19-8-10-21-14-12-15-11-13(14)20-9-7-18-5-3-16-1/h13-15H,1-12H2/t13-,14-/m0/s1.
What are the key properties of (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane?
(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane has a molecular weight of 305.37 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane is sourced from PubChem (CID 102121960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).