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

C14H16N2O8 — CID 126510474

IUPAC[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate
SMILESN#COCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCOC#N
InChIInChI=1S/C14H16N2O8/c15-7-19-3-1-11(17)23-9-5-21-14-10(6-22-13(9)14)24-12(18)2-4-20-8-16/h9-10,13-14H,1-6H2/t9-,10-,13+,14+/m0/s1
InChIKeyIBXXFJSUTDKWJU-DUBDDPSESA-N
MW340.29 g/mol
LogP-0.62
Rot. Bonds8

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

[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate (PubChem CID 126510474) has the molecular formula C14H16N2O8 and a molecular weight of 340.29 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate
PubChem CID126510474
Molecular FormulaC14H16N2O8
Molecular Weight340.29 g/mol
Exact Mass340.09
IUPAC Name[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate
SMILESN#COCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCOC#N
InChIInChI=1S/C14H16N2O8/c15-7-19-3-1-11(17)23-9-5-21-14-10(6-22-13(9)14)24-12(18)2-4-20-8-16/h9-10,13-14H,1-6H2/t9-,10-,13+,14+/m0/s1
InChIKeyIBXXFJSUTDKWJU-DUBDDPSESA-N
XLogP-0.62
TPSA137.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate with MolForge

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Related Compounds

[(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
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid
CID 144610414
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
CID 118403211
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
[6-(4-oxopentanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-oxopentanoate
CID 59456178
[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate
CID 144610416
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
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
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate?
The IUPAC name of [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate (CID 126510474) is [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate is N#COCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCOC#N.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate?
The InChIKey is IBXXFJSUTDKWJU-DUBDDPSESA-N. The full InChI is InChI=1S/C14H16N2O8/c15-7-19-3-1-11(17)23-9-5-21-14-10(6-22-13(9)14)24-12(18)2-4-20-8-16/h9-10,13-14H,1-6H2/t9-,10-,13+,14+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate?
[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate has a molecular weight of 340.29 g/mol, XLogP of -0.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate is sourced from PubChem (CID 126510474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).