[3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium

C30H58NO17+ — CID 59204165

IUPAC[3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
SMILESCOCC1OC(CO)C(COCC2OC(COC3OC(COCC(O)C[N+](C)(C)C)C(O)C(O)C3O)C(COC)C(O)C2O)C(O)C1O
InChIInChI=1S/C30H58NO17/c1-31(2,3)6-15(33)8-43-13-22-27(38)28(39)29(40)30(48-22)45-14-19-16(9-41-4)23(34)26(37)21(47-19)12-44-10-17-18(7-32)46-20(11-42-5)25(36)24(17)35/h15-30,32-40H,6-14H2,1-5H3/q+1
InChIKeyUNFWBUCXHVUYTF-UHFFFAOYSA-N
MW704.78 g/mol
LogP-5.59
Rot. Bonds18

About [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium

[3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium (PubChem CID 59204165) has the molecular formula C30H58NO17+ and a molecular weight of 704.78 g/mol. Its IUPAC name is [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
PubChem CID59204165
Molecular FormulaC30H58NO17+
Molecular Weight704.78 g/mol
Exact Mass704.37
IUPAC Name[3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
SMILESCOCC1OC(CO)C(COCC2OC(COC3OC(COCC(O)C[N+](C)(C)C)C(O)C(O)C3O)C(COC)C(O)C2O)C(O)C1O
InChIInChI=1S/C30H58NO17/c1-31(2,3)6-15(33)8-43-13-22-27(38)28(39)29(40)30(48-22)45-14-19-16(9-41-4)23(34)26(37)21(47-19)12-44-10-17-18(7-32)46-20(11-42-5)25(36)24(17)35/h15-30,32-40H,6-14H2,1-5H3/q+1
InChIKeyUNFWBUCXHVUYTF-UHFFFAOYSA-N
XLogP-5.59
TPSA255.91 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 5-5.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium (CID 59204165) is [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium is COCC1OC(CO)C(COCC2OC(COC3OC(COCC(O)C[N+](C)(C)C)C(O)C(O)C3O)C(COC)C(O)C2O)C(O)C1O.
What is the InChIKey of [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is UNFWBUCXHVUYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58NO17/c1-31(2,3)6-15(33)8-43-13-22-27(38)28(39)29(40)30(48-22)45-14-19-16(9-41-4)23(34)26(37)21(47-19)12-44-10-17-18(7-32)46-20(11-42-5)25(36)24(17)35/h15-30,32-40H,6-14H2,1-5H3/q+1.
What are the key properties of [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
[3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 704.78 g/mol, XLogP of -5.59, 18 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 59204165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).