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

C16H22N2O8 — CID 144610427

IUPAC[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane
SMILESCC.N#COCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCOC#N
InChIInChI=1S/C14H16N2O8.C2H6/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;1-2/h9-10,13-14H,1-6H2;1-2H3/t9-,10-,13-,14-;/m1./s1
InChIKeyNPOUJBCJIKOTSG-FNPUCXIFSA-N
MW370.36 g/mol
LogP0.41
Rot. Bonds8

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

[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane (PubChem CID 144610427) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane
PubChem CID144610427
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane
SMILESCC.N#COCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCOC#N
InChIInChI=1S/C14H16N2O8.C2H6/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;1-2/h9-10,13-14H,1-6H2;1-2H3/t9-,10-,13-,14-;/m1./s1
InChIKeyNPOUJBCJIKOTSG-FNPUCXIFSA-N
XLogP0.41
TPSA137.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.41
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 [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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
[6-(4-oxopentanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-oxopentanoate
CID 59456178
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
[(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
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
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
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane?
The IUPAC name of [(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) is [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane is CC.N#COCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCOC#N.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane?
The InChIKey is NPOUJBCJIKOTSG-FNPUCXIFSA-N. The full InChI is InChI=1S/C14H16N2O8.C2H6/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;1-2/h9-10,13-14H,1-6H2;1-2H3/t9-,10-,13-,14-;/m1./s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane?
[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane has a molecular weight of 370.36 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane is sourced from PubChem (CID 144610427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).