N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

C22H33NO6 — CID 71596206

IUPACN-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCc3ccco3)OC3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C22H33NO6/c1-14-6-7-18-15(2)19(25-12-10-23-13-16-5-4-11-24-16)26-20-22(18)17(14)8-9-21(3,27-20)28-29-22/h4-5,11,14-15,17-20,23H,6-10,12-13H2,1-3H3/t14-,15-,17?,18?,19+,20?,21?,22-/m1/s1
InChIKeyRZHPDUNYCHIBFX-NKOCKAPWSA-N
MW407.51 g/mol
LogP3.59
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 71596206) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID71596206
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC NameN-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCc3ccco3)OC3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C22H33NO6/c1-14-6-7-18-15(2)19(25-12-10-23-13-16-5-4-11-24-16)26-20-22(18)17(14)8-9-21(3,27-20)28-29-22/h4-5,11,14-15,17-20,23H,6-10,12-13H2,1-3H3/t14-,15-,17?,18?,19+,20?,21?,22-/m1/s1
InChIKeyRZHPDUNYCHIBFX-NKOCKAPWSA-N
XLogP3.59
TPSA71.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 71596206) is N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is C[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCc3ccco3)OC3OC4(C)CCC1[C@]32OO4.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The InChIKey is RZHPDUNYCHIBFX-NKOCKAPWSA-N. The full InChI is InChI=1S/C22H33NO6/c1-14-6-7-18-15(2)19(25-12-10-23-13-16-5-4-11-24-16)26-20-22(18)17(14)8-9-21(3,27-20)28-29-22/h4-5,11,14-15,17-20,23H,6-10,12-13H2,1-3H3/t14-,15-,17?,18?,19+,20?,21?,22-/m1/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine has a molecular weight of 407.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is sourced from PubChem (CID 71596206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).