[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate

C14H19NO7 — CID 118403206

IUPAC[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
SMILESCCCC(=O)OC1COC2C(OC(=O)CCOC#N)COC12
InChIInChI=1S/C14H19NO7/c1-2-3-11(16)21-9-6-19-14-10(7-20-13(9)14)22-12(17)4-5-18-8-15/h9-10,13-14H,2-7H2,1H3
InChIKeyQYERMIUJRVDDHF-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.30
Rot. Bonds7

About [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate

[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate (PubChem CID 118403206) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate.

Molecular Properties

Compound Name[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
PubChem CID118403206
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
SMILESCCCC(=O)OC1COC2C(OC(=O)CCOC#N)COC12
InChIInChI=1S/C14H19NO7/c1-2-3-11(16)21-9-6-19-14-10(7-20-13(9)14)22-12(17)4-5-18-8-15/h9-10,13-14H,2-7H2,1H3
InChIKeyQYERMIUJRVDDHF-UHFFFAOYSA-N
XLogP0.30
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
The IUPAC name of [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate (CID 118403206) is [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate.
What is the SMILES notation for [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
The canonical SMILES for [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate is CCCC(=O)OC1COC2C(OC(=O)CCOC#N)COC12.
What is the InChIKey of [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
The InChIKey is QYERMIUJRVDDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7/c1-2-3-11(16)21-9-6-19-14-10(7-20-13(9)14)22-12(17)4-5-18-8-15/h9-10,13-14H,2-7H2,1H3.
What are the key properties of [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate has a molecular weight of 313.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate is sourced from PubChem (CID 118403206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).