2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol

C38H76O9 — CID 74819046

IUPAC2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol
SMILESCC(O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C38H76O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-45H,2-30H2,1H3
InChIKeyQJUZTIGXFRDBDT-UHFFFAOYSA-N
MW677.02 g/mol
LogP6.44
Rot. Bonds33

About 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol (PubChem CID 74819046) has the molecular formula C38H76O9 and a molecular weight of 677.02 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol
PubChem CID74819046
Molecular FormulaC38H76O9
Molecular Weight677.02 g/mol
Exact Mass676.55
IUPAC Name2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol
SMILESCC(O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C38H76O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-45H,2-30H2,1H3
InChIKeyQJUZTIGXFRDBDT-UHFFFAOYSA-N
XLogP6.44
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.02
LogP ≤ 56.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102318033
(2R,3R,4S,5R,6R)-2-[(5S)-5-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162843286
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
CID 163055661
(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102478836
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125464394

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol (CID 74819046) is 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol is CC(O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol?
The InChIKey is QJUZTIGXFRDBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-45H,2-30H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol has a molecular weight of 677.02 g/mol, XLogP of 6.44, 33 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(3,29,31-trihydroxydotriacontoxy)oxane-3,4,5-triol is sourced from PubChem (CID 74819046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).