(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate

C11H17NO9 — CID 74942744

IUPAC(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate
SMILESO=C(OCCCCO[N+](=O)[O-])OC1COC2C(O)COC12
InChIInChI=1S/C11H17NO9/c13-7-5-18-10-8(6-19-9(7)10)21-11(14)17-3-1-2-4-20-12(15)16/h7-10,13H,1-6H2
InChIKeyMBIJCOBRADKZTH-UHFFFAOYSA-N
MW307.26 g/mol
LogP-0.34
Rot. Bonds7

About (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate (PubChem CID 74942744) has the molecular formula C11H17NO9 and a molecular weight of 307.26 g/mol. Its IUPAC name is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate.

Molecular Properties

Compound Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate
PubChem CID74942744
Molecular FormulaC11H17NO9
Molecular Weight307.26 g/mol
Exact Mass307.09
IUPAC Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate
SMILESO=C(OCCCCO[N+](=O)[O-])OC1COC2C(O)COC12
InChIInChI=1S/C11H17NO9/c13-7-5-18-10-8(6-19-9(7)10)21-11(14)17-3-1-2-4-20-12(15)16/h7-10,13H,1-6H2
InChIKeyMBIJCOBRADKZTH-UHFFFAOYSA-N
XLogP-0.34
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] methyl carbonate
CID 59888468
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] methyl carbonate
CID 66740233
Sucrose-nitrate
CID 129641935
Sucrose nitrite
CID 129713968
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethyl carbonate
CID 21585838
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4,5-dinitrooxyhexyl carbonate
CID 44180023
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-(2,3-dinitrooxypropoxy)ethyl carbonate
CID 44180025
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-(2-nitrooxypropoxy)ethyl carbonate
CID 44180151
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-nitrooxyhexyl carbonate
CID 44180153
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-(2-nitrooxypropoxy)acetate
CID 44180154
3-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propyl nitrate
CID 44180273
[6-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-nitrooxyhexan-2-yl] nitrate
CID 44180274

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate?
The IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate (CID 74942744) is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate.
What is the SMILES notation for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate?
The canonical SMILES for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate is O=C(OCCCCO[N+](=O)[O-])OC1COC2C(O)COC12.
What is the InChIKey of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate?
The InChIKey is MBIJCOBRADKZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO9/c13-7-5-18-10-8(6-19-9(7)10)21-11(14)17-3-1-2-4-20-12(15)16/h7-10,13H,1-6H2.
What are the key properties of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate?
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate has a molecular weight of 307.26 g/mol, XLogP of -0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate is sourced from PubChem (CID 74942744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).