[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate

C12H15NO7 — CID 118403211

IUPAC[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)COC#N
InChIInChI=1S/C12H15NO7/c1-2-9(14)19-7-3-17-12-8(4-18-11(7)12)20-10(15)5-16-6-13/h7-8,11-12H,2-5H2,1H3/t7-,8-,11+,12+/m0/s1
InChIKeyPXEUXHZLPYXNIT-LDDIKCJXSA-N
MW285.25 g/mol
LogP-0.48
Rot. Bonds5

About [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate

[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate (PubChem CID 118403211) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
PubChem CID118403211
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)COC#N
InChIInChI=1S/C12H15NO7/c1-2-9(14)19-7-3-17-12-8(4-18-11(7)12)20-10(15)5-16-6-13/h7-8,11-12H,2-5H2,1H3/t7-,8-,11+,12+/m0/s1
InChIKeyPXEUXHZLPYXNIT-LDDIKCJXSA-N
XLogP-0.48
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate?
The IUPAC name of [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate (CID 118403211) is [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate is CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)COC#N.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate?
The InChIKey is PXEUXHZLPYXNIT-LDDIKCJXSA-N. The full InChI is InChI=1S/C12H15NO7/c1-2-9(14)19-7-3-17-12-8(4-18-11(7)12)20-10(15)5-16-6-13/h7-8,11-12H,2-5H2,1H3/t7-,8-,11+,12+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate?
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate has a molecular weight of 285.25 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate is sourced from PubChem (CID 118403211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).