[(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium

C22H48N2O6+2 — CID 162220117

IUPAC[(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium
SMILESCOC1OC(C)[C@@H](C)C([N+](C)(C)C)C1C.COC1OC(C)[C@@H](O)C([N+](C)(C)C)C1O
InChIInChI=1S/C12H26NO2.C10H22NO4/c1-8-10(3)15-12(14-7)9(2)11(8)13(4,5)6;1-6-8(12)7(11(2,3)4)9(13)10(14-5)15-6/h8-12H,1-7H3;6-10,12-13H,1-5H3/q2*+1/t8-,9?,10?,11?,12?;6?,7?,8-,9?,10?/m11/s1
InChIKeyZTZUCFARNIGZRM-CFMONGIYSA-N
MW436.63 g/mol
LogP0.90
Rot. Bonds4

About [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium

[(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium (PubChem CID 162220117) has the molecular formula C22H48N2O6+2 and a molecular weight of 436.63 g/mol. Its IUPAC name is [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium
PubChem CID162220117
Molecular FormulaC22H48N2O6+2
Molecular Weight436.63 g/mol
Exact Mass436.35
IUPAC Name[(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium
SMILESCOC1OC(C)[C@@H](C)C([N+](C)(C)C)C1C.COC1OC(C)[C@@H](O)C([N+](C)(C)C)C1O
InChIInChI=1S/C12H26NO2.C10H22NO4/c1-8-10(3)15-12(14-7)9(2)11(8)13(4,5)6;1-6-8(12)7(11(2,3)4)9(13)10(14-5)15-6/h8-12H,1-7H3;6-10,12-13H,1-5H3/q2*+1/t8-,9?,10?,11?,12?;6?,7?,8-,9?,10?/m11/s1
InChIKeyZTZUCFARNIGZRM-CFMONGIYSA-N
XLogP0.90
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5S,6R)-2-methoxy-3,5,6-trimethyloxan-4-ol
CID 21122764
(2S,3R,4R,5S,6S)-6-methoxy-2,5-dimethyloxane-3,4-diol
CID 130891159
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
(2S,3R,4R,5S,6R)-4-amino-2-methoxy-6-methyloxane-3,5-diol
CID 57272442
(2R,3S,4R,5R,6R)-4-chloro-2-methoxy-6-methyloxane-3,5-diol
CID 130765052
[4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-trimethylazanium
CID 77422832
2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 14212572
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium?
The IUPAC name of [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium (CID 162220117) is [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium.
What is the SMILES notation for [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium?
The canonical SMILES for [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium is COC1OC(C)[C@@H](C)C([N+](C)(C)C)C1C.COC1OC(C)[C@@H](O)C([N+](C)(C)C)C1O.
What is the InChIKey of [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium?
The InChIKey is ZTZUCFARNIGZRM-CFMONGIYSA-N. The full InChI is InChI=1S/C12H26NO2.C10H22NO4/c1-8-10(3)15-12(14-7)9(2)11(8)13(4,5)6;1-6-8(12)7(11(2,3)4)9(13)10(14-5)15-6/h8-12H,1-7H3;6-10,12-13H,1-5H3/q2*+1/t8-,9?,10?,11?,12?;6?,7?,8-,9?,10?/m11/s1.
What are the key properties of [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium?
[(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium has a molecular weight of 436.63 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]-trimethylazanium;[(5S)-2-methoxy-3,5,6-trimethyloxan-4-yl]-trimethylazanium is sourced from PubChem (CID 162220117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).