[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate

C17H28N2O9 — CID 142489478

IUPAC[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate
SMILESCC(C)C(N)C(=O)OC1CO[C@@H]2C(OC(=O)CCCCCO[N+](=O)[O-])CO[C@H]12
InChIInChI=1S/C17H28N2O9/c1-10(2)14(18)17(21)28-12-9-25-15-11(8-24-16(12)15)27-13(20)6-4-3-5-7-26-19(22)23/h10-12,14-16H,3-9,18H2,1-2H3/t11?,12?,14?,15-,16-/m1/s1
InChIKeyKBOLEYCYIJCRNP-OBBLUGEKSA-N
MW404.42 g/mol
LogP0.36
Rot. Bonds11

About [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate

[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate (PubChem CID 142489478) has the molecular formula C17H28N2O9 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate.

Molecular Properties

Compound Name[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate
PubChem CID142489478
Molecular FormulaC17H28N2O9
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate
SMILESCC(C)C(N)C(=O)OC1CO[C@@H]2C(OC(=O)CCCCCO[N+](=O)[O-])CO[C@H]12
InChIInChI=1S/C17H28N2O9/c1-10(2)14(18)17(21)28-12-9-25-15-11(8-24-16(12)15)27-13(20)6-4-3-5-7-26-19(22)23/h10-12,14-16H,3-9,18H2,1-2H3/t11?,12?,14?,15-,16-/m1/s1
InChIKeyKBOLEYCYIJCRNP-OBBLUGEKSA-N
XLogP0.36
TPSA149.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate?
The IUPAC name of [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate (CID 142489478) is [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate.
What is the SMILES notation for [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate?
The canonical SMILES for [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate is CC(C)C(N)C(=O)OC1CO[C@@H]2C(OC(=O)CCCCCO[N+](=O)[O-])CO[C@H]12.
What is the InChIKey of [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate?
The InChIKey is KBOLEYCYIJCRNP-OBBLUGEKSA-N. The full InChI is InChI=1S/C17H28N2O9/c1-10(2)14(18)17(21)28-12-9-25-15-11(8-24-16(12)15)27-13(20)6-4-3-5-7-26-19(22)23/h10-12,14-16H,3-9,18H2,1-2H3/t11?,12?,14?,15-,16-/m1/s1.
What are the key properties of [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate?
[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate has a molecular weight of 404.42 g/mol, XLogP of 0.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate is sourced from PubChem (CID 142489478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).