N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide

C26H28N2O8 — CID 177401928

IUPACN-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide
SMILESO=C(CC/[N+]([O-])=C/c1ccccc1)OC1COC2C(OC(=O)CC/[N+]([O-])=C\c3ccccc3)COC12
InChIInChI=1S/C26H28N2O8/c29-23(11-13-27(31)15-19-7-3-1-4-8-19)35-21-17-33-26-22(18-34-25(21)26)36-24(30)12-14-28(32)16-20-9-5-2-6-10-20/h1-10,15-16,21-22,25-26H,11-14,17-18H2/b27-15-,28-16+
InChIKeyAHCFRKMCQRYYFF-XFPKHNAPSA-N
MW496.52 g/mol
LogP1.65
Rot. Bonds10

About N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide

N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide (PubChem CID 177401928) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide
PubChem CID177401928
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC NameN-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide
SMILESO=C(CC/[N+]([O-])=C/c1ccccc1)OC1COC2C(OC(=O)CC/[N+]([O-])=C\c3ccccc3)COC12
InChIInChI=1S/C26H28N2O8/c29-23(11-13-27(31)15-19-7-3-1-4-8-19)35-21-17-33-26-22(18-34-25(21)26)36-24(30)12-14-28(32)16-20-9-5-2-6-10-20/h1-10,15-16,21-22,25-26H,11-14,17-18H2/b27-15-,28-16+
InChIKeyAHCFRKMCQRYYFF-XFPKHNAPSA-N
XLogP1.65
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide (CID 177401928) is N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide is O=C(CC/[N+]([O-])=C/c1ccccc1)OC1COC2C(OC(=O)CC/[N+]([O-])=C\c3ccccc3)COC12.
What is the InChIKey of N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide?
The InChIKey is AHCFRKMCQRYYFF-XFPKHNAPSA-N. The full InChI is InChI=1S/C26H28N2O8/c29-23(11-13-27(31)15-19-7-3-1-4-8-19)35-21-17-33-26-22(18-34-25(21)26)36-24(30)12-14-28(32)16-20-9-5-2-6-10-20/h1-10,15-16,21-22,25-26H,11-14,17-18H2/b27-15-,28-16+.
What are the key properties of N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide?
N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide has a molecular weight of 496.52 g/mol, XLogP of 1.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 177401928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).