[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide

C9H18BrNO4 — CID 45109728

IUPAC[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide
SMILESC[N+](C)(C)[C@H]1C(O)O[C@@H]2C(O)CO[C@@H]21.[Br-]
InChIInChI=1S/C9H18NO4.BrH/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8;/h5-9,11-12H,4H2,1-3H3;1H/q+1;/p-1/t5?,6-,7-,8-,9?;/m1./s1
InChIKeyODPYZSOFLYCSDK-WVGQMDDGSA-M
MW284.15 g/mol
LogP-4.46
Rot. Bonds1

About [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide

[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide (PubChem CID 45109728) has the molecular formula C9H18BrNO4 and a molecular weight of 284.15 g/mol. Its IUPAC name is [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide.

Molecular Properties

Compound Name[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide
PubChem CID45109728
Molecular FormulaC9H18BrNO4
Molecular Weight284.15 g/mol
Exact Mass283.04
IUPAC Name[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide
SMILESC[N+](C)(C)[C@H]1C(O)O[C@@H]2C(O)CO[C@@H]21.[Br-]
InChIInChI=1S/C9H18NO4.BrH/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8;/h5-9,11-12H,4H2,1-3H3;1H/q+1;/p-1/t5?,6-,7-,8-,9?;/m1./s1
InChIKeyODPYZSOFLYCSDK-WVGQMDDGSA-M
XLogP-4.46
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 5-4.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide?
The IUPAC name of [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide (CID 45109728) is [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide.
What is the SMILES notation for [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide?
The canonical SMILES for [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide is C[N+](C)(C)[C@H]1C(O)O[C@@H]2C(O)CO[C@@H]21.[Br-].
What is the InChIKey of [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide?
The InChIKey is ODPYZSOFLYCSDK-WVGQMDDGSA-M. The full InChI is InChI=1S/C9H18NO4.BrH/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8;/h5-9,11-12H,4H2,1-3H3;1H/q+1;/p-1/t5?,6-,7-,8-,9?;/m1./s1.
What are the key properties of [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide?
[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide has a molecular weight of 284.15 g/mol, XLogP of -4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide is sourced from PubChem (CID 45109728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).