[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate

C9H18N2O7 — CID 174690722

IUPAC[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
SMILESC[N+](C)(C)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.O=[N+]([O-])[O-]
InChIInChI=1S/C9H18NO4.NO3/c1-10(2,3)9(12)5-14-7-6(11)4-13-8(7)9;2-1(3)4/h6-8,11-12H,4-5H2,1-3H3;/q+1;-1/t6-,7+,8-,9-;/m0./s1
InChIKeyWOJRVOJHJBSHBM-XQVZEVJTSA-N
MW266.25 g/mol
LogP-1.70
Rot. Bonds1

About [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate

[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate (PubChem CID 174690722) has the molecular formula C9H18N2O7 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
PubChem CID174690722
Molecular FormulaC9H18N2O7
Molecular Weight266.25 g/mol
Exact Mass266.11
IUPAC Name[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
SMILESC[N+](C)(C)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.O=[N+]([O-])[O-]
InChIInChI=1S/C9H18NO4.NO3/c1-10(2,3)9(12)5-14-7-6(11)4-13-8(7)9;2-1(3)4/h6-8,11-12H,4-5H2,1-3H3;/q+1;-1/t6-,7+,8-,9-;/m0./s1
InChIKeyWOJRVOJHJBSHBM-XQVZEVJTSA-N
XLogP-1.70
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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
[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
[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
(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-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate
CID 174784864
[3-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-(1-hydroxyethyl)hexan-2-yl] nitrate
CID 174730606
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 146356592
1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
CID 22822558
[(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
[4-[3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl]-1-hydroxybutyl] nitrate
CID 174871339

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate?
The IUPAC name of [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate (CID 174690722) is [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate?
The canonical SMILES for [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate is C[N+](C)(C)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.O=[N+]([O-])[O-].
What is the InChIKey of [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate?
The InChIKey is WOJRVOJHJBSHBM-XQVZEVJTSA-N. The full InChI is InChI=1S/C9H18NO4.NO3/c1-10(2,3)9(12)5-14-7-6(11)4-13-8(7)9;2-1(3)4/h6-8,11-12H,4-5H2,1-3H3;/q+1;-1/t6-,7+,8-,9-;/m0./s1.
What are the key properties of [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate?
[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate has a molecular weight of 266.25 g/mol, XLogP of -1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate is sourced from PubChem (CID 174690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).