[3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium

C20H40NO12+ — CID 172500652

About [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium

[3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium (PubChem CID 172500652) has the molecular formula C20H40NO12+ and a molecular weight of 486.54 g/mol. Its IUPAC name is [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
• PubChem CID: 172500652
• Molecular Formula: C20H40NO12+
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.25
• IUPAC Name: [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
• SMILES: CO[C@H]1OC(COCC(O)C[N+](C)(C)C)[C@@H](O[C@H]2OC(CO)[C@H](OC)[C@@H](O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/C20H40NO12/c1-21(2,3)6-10(23)8-30-9-12-18(14(25)15(26)19(29-5)32-12)33-20-16(27)13(24)17(28-4)11(7-22)31-20/h10-20,22-27H,6-9H2,1-5H3/q+1/t10?,11?,12?,13-,14-,15?,16?,17-,18+,19-,20+/m0/s1
• InChIKey: AEVVKMYREQIDSV-PKJIHGMMSA-N
• XLogP: -4.00
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?

The IUPAC name of [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium (CID 172500652) is [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium.

What is the SMILES notation for [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?

The canonical SMILES for [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium is CO[C@H]1OC(COCC(O)C[N+](C)(C)C)[C@@H](O[C@H]2OC(CO)[C@H](OC)[C@@H](O)C2O)[C@@H](O)C1O.

What is the InChIKey of [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?

The InChIKey is AEVVKMYREQIDSV-PKJIHGMMSA-N. The full InChI is InChI=1S/C20H40NO12/c1-21(2,3)6-10(23)8-30-9-12-18(14(25)15(26)19(29-5)32-12)33-20-16(27)13(24)17(28-4)11(7-22)31-20/h10-20,22-27H,6-9H2,1-5H3/q+1/t10?,11?,12?,13-,14-,15?,16?,17-,18+,19-,20+/m0/s1.

What are the key properties of [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?

[3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 486.54 g/mol, XLogP of -4.00, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 172500652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).