(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate

C14H26N2O4 — CID 123273171

IUPAC(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate
SMILESCCCCCCC/N=C(\N)OC1COC2C(O)COC12
InChIInChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-16-14(15)20-11-9-19-12-10(17)8-18-13(11)12/h10-13,17H,2-9H2,1H3,(H2,15,16)
InChIKeyDLFYWQZEQQIRIG-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.82
Rot. Bonds7

About (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate (PubChem CID 123273171) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate.

Molecular Properties

Compound Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate
PubChem CID123273171
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate
SMILESCCCCCCC/N=C(\N)OC1COC2C(O)COC12
InChIInChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-16-14(15)20-11-9-19-12-10(17)8-18-13(11)12/h10-13,17H,2-9H2,1H3,(H2,15,16)
InChIKeyDLFYWQZEQQIRIG-UHFFFAOYSA-N
XLogP0.82
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate?
The IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate (CID 123273171) is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate.
What is the SMILES notation for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate?
The canonical SMILES for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate is CCCCCCC/N=C(\N)OC1COC2C(O)COC12.
What is the InChIKey of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate?
The InChIKey is DLFYWQZEQQIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-16-14(15)20-11-9-19-12-10(17)8-18-13(11)12/h10-13,17H,2-9H2,1H3,(H2,15,16).
What are the key properties of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate?
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate has a molecular weight of 286.37 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate is sourced from PubChem (CID 123273171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).