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

C9H18NO4+ — CID 4572524

IUPAC(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium
SMILESC[N+](C)(C)C1C(O)OC2C(O)COC21
InChIInChI=1S/C9H18NO4/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8/h5-9,11-12H,4H2,1-3H3/q+1
InChIKeyJWGSLHUUFGFOCS-UHFFFAOYSA-N
MW204.25 g/mol
LogP-1.46
Rot. Bonds1

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

(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium (PubChem CID 4572524) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium.

Molecular Properties

Compound Name(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium
PubChem CID4572524
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium
SMILESC[N+](C)(C)C1C(O)OC2C(O)COC21
InChIInChI=1S/C9H18NO4/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8/h5-9,11-12H,4H2,1-3H3/q+1
InChIKeyJWGSLHUUFGFOCS-UHFFFAOYSA-N
XLogP-1.46
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.46
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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Related Compounds

[(3aR,6R,6aR)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium bromide
CID 45109728
Dimethylglucosamine
CID 129670342
2-Deoxy-2-(Trimethylammonio)-Beta-D-Glucopyranose
CID 7788282
(3aR,5R,6S,6aR)-5-[(Dimethylamino)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10242463
(3aR,5R)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134857814
2-Deoxy-2-dimethylamino-alpha-D-Glucose
CID 443606
ethyl-dimethyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
CID 76326987
N-[1-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl]-N-methylhydroxylamine
CID 338449
5-[2-(Aziridin-1-yl)-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 413655
3-(Dimethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 436477
Trimethyl-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
CID 4377753
(3,5-Dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride
CID 14078679

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium?
The IUPAC name of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium (CID 4572524) is (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium.
What is the SMILES notation for (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium?
The canonical SMILES for (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium is C[N+](C)(C)C1C(O)OC2C(O)COC21.
What is the InChIKey of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium?
The InChIKey is JWGSLHUUFGFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8/h5-9,11-12H,4H2,1-3H3/q+1.
What are the key properties of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium?
(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium has a molecular weight of 204.25 g/mol, XLogP of -1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium is sourced from PubChem (CID 4572524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).