[(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate

C10H15NO8 — CID 139566523

IUPAC[(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate
SMILESO=C(CCCO[N+](=O)[O-])O[C@@H]1CO[C@@H]2C(O)COC21
InChIInChI=1S/C10H15NO8/c12-6-4-16-10-7(5-17-9(6)10)19-8(13)2-1-3-18-11(14)15/h6-7,9-10,12H,1-5H2/t6?,7-,9-,10?/m1/s1
InChIKeyOXOBFDYCGINKRS-ADVDVXNFSA-N
MW277.23 g/mol
LogP-0.95
Rot. Bonds6

About [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate

[(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate (PubChem CID 139566523) has the molecular formula C10H15NO8 and a molecular weight of 277.23 g/mol. Its IUPAC name is [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate
PubChem CID139566523
Molecular FormulaC10H15NO8
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name[(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate
SMILESO=C(CCCO[N+](=O)[O-])O[C@@H]1CO[C@@H]2C(O)COC21
InChIInChI=1S/C10H15NO8/c12-6-4-16-10-7(5-17-9(6)10)19-8(13)2-1-3-18-11(14)15/h6-7,9-10,12H,1-5H2/t6?,7-,9-,10?/m1/s1
InChIKeyOXOBFDYCGINKRS-ADVDVXNFSA-N
XLogP-0.95
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate?
The IUPAC name of [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate (CID 139566523) is [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate.
What is the SMILES notation for [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate?
The canonical SMILES for [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate is O=C(CCCO[N+](=O)[O-])O[C@@H]1CO[C@@H]2C(O)COC21.
What is the InChIKey of [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate?
The InChIKey is OXOBFDYCGINKRS-ADVDVXNFSA-N. The full InChI is InChI=1S/C10H15NO8/c12-6-4-16-10-7(5-17-9(6)10)19-8(13)2-1-3-18-11(14)15/h6-7,9-10,12H,1-5H2/t6?,7-,9-,10?/m1/s1.
What are the key properties of [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate?
[(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate has a molecular weight of 277.23 g/mol, XLogP of -0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 139566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).