[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate

C11H15NO10 — CID 174729994

IUPAC[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate
SMILESO=C(O[C@@]1(O[N+](=O)[O-])CO[C@@H]2[C@H](O)CO[C@@H]21)C1COCCO1
InChIInChI=1S/C11H15NO10/c13-6-3-19-9-8(6)20-5-11(9,22-12(15)16)21-10(14)7-4-17-1-2-18-7/h6-9,13H,1-5H2/t6-,7?,8-,9+,11-/m1/s1
InChIKeyBLBUSZUFQCEBMK-WEZAVFHMSA-N
MW321.24 g/mol
LogP-1.99
Rot. Bonds4

About [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate

[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate (PubChem CID 174729994) has the molecular formula C11H15NO10 and a molecular weight of 321.24 g/mol. Its IUPAC name is [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate
PubChem CID174729994
Molecular FormulaC11H15NO10
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC Name[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate
SMILESO=C(O[C@@]1(O[N+](=O)[O-])CO[C@@H]2[C@H](O)CO[C@@H]21)C1COCCO1
InChIInChI=1S/C11H15NO10/c13-6-3-19-9-8(6)20-5-11(9,22-12(15)16)21-10(14)7-4-17-1-2-18-7/h6-9,13H,1-5H2/t6-,7?,8-,9+,11-/m1/s1
InChIKeyBLBUSZUFQCEBMK-WEZAVFHMSA-N
XLogP-1.99
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate with MolForge

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Related Compounds

(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
CID 174923244
[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 175300057
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;bis[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-oxoazanium
CID 69339539
[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
CID 174690722
[4-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 174720958
formic acid;methyl 1,4-dioxane-2-carboxylate
CID 143754061
(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 87236587
sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate
CID 175324421
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
butyl 1,4-dioxane-2-carboxylate
CID 112727937
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate
CID 95173389
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate?
The IUPAC name of [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate (CID 174729994) is [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate.
What is the SMILES notation for [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate?
The canonical SMILES for [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate is O=C(O[C@@]1(O[N+](=O)[O-])CO[C@@H]2[C@H](O)CO[C@@H]21)C1COCCO1.
What is the InChIKey of [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate?
The InChIKey is BLBUSZUFQCEBMK-WEZAVFHMSA-N. The full InChI is InChI=1S/C11H15NO10/c13-6-3-19-9-8(6)20-5-11(9,22-12(15)16)21-10(14)7-4-17-1-2-18-7/h6-9,13H,1-5H2/t6-,7?,8-,9+,11-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate?
[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate has a molecular weight of 321.24 g/mol, XLogP of -1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate is sourced from PubChem (CID 174729994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).