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

C9H18ClNO4 — CID 14078679

IUPAC(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride
SMILESC[N+](C)(C)C1C(O)OC2C(O)COC21.[Cl-]
InChIInChI=1S/C9H18NO4.ClH/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
InChIKeyKXPJWMVCFAAPAX-UHFFFAOYSA-M
MW239.70 g/mol
LogP-4.46
Rot. Bonds1

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

(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride (PubChem CID 14078679) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride
PubChem CID14078679
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride
SMILESC[N+](C)(C)C1C(O)OC2C(O)COC21.[Cl-]
InChIInChI=1S/C9H18NO4.ClH/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
InChIKeyKXPJWMVCFAAPAX-UHFFFAOYSA-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 ≤ 500239.70
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 (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride?
The IUPAC name of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride (CID 14078679) is (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride.
What is the SMILES notation for (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride?
The canonical SMILES for (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride is C[N+](C)(C)C1C(O)OC2C(O)COC21.[Cl-].
What is the InChIKey of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride?
The InChIKey is KXPJWMVCFAAPAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO4.ClH/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.
What are the key properties of (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride?
(3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride has a molecular weight of 239.70 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 (3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)-trimethylazanium chloride is sourced from PubChem (CID 14078679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).