[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid

C14H18N2O8 — CID 144610414

IUPAC[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid
SMILESN#COCCC(=O)O.N#COCCC(=O)OC1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C10H13NO5.C4H5NO3/c11-6-13-3-2-9(12)16-8-5-15-7-1-4-14-10(7)8;5-3-8-2-1-4(6)7/h7-8,10H,1-5H2;1-2H2,(H,6,7)/t7-,8?,10+;/m1./s1
InChIKeyOIYOJMXAOXCGEW-VMKQZJJLSA-N
MW342.30 g/mol
LogP-0.07
Rot. Bonds7

About [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid

[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid (PubChem CID 144610414) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid
PubChem CID144610414
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid
SMILESN#COCCC(=O)O.N#COCCC(=O)OC1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C10H13NO5.C4H5NO3/c11-6-13-3-2-9(12)16-8-5-15-7-1-4-14-10(7)8;5-3-8-2-1-4(6)7/h7-8,10H,1-5H2;1-2H2,(H,6,7)/t7-,8?,10+;/m1./s1
InChIKeyOIYOJMXAOXCGEW-VMKQZJJLSA-N
XLogP-0.07
TPSA148.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid with MolForge

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Related Compounds

[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate
CID 126510474
[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane
CID 144610427
[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 118403206
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-aminobutanoate
CID 176676244
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
(Z)-4-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 144610402
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 137484809
[(6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 118882980
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid
CID 168912916
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
CID 144610374
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
CID 118403211

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid?
The IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid (CID 144610414) is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid?
The canonical SMILES for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid is N#COCCC(=O)O.N#COCCC(=O)OC1CO[C@@H]2CCO[C@H]12.
What is the InChIKey of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid?
The InChIKey is OIYOJMXAOXCGEW-VMKQZJJLSA-N. The full InChI is InChI=1S/C10H13NO5.C4H5NO3/c11-6-13-3-2-9(12)16-8-5-15-7-1-4-14-10(7)8;5-3-8-2-1-4(6)7/h7-8,10H,1-5H2;1-2H2,(H,6,7)/t7-,8?,10+;/m1./s1.
What are the key properties of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid?
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid has a molecular weight of 342.30 g/mol, XLogP of -0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid is sourced from PubChem (CID 144610414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).