bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)

C68H136O18 — CID 46926720

IUPACbis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/3C18H36O2.2C7H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3*2-17H2,1H3,(H,19,20);2*3-11H,2H2,1H3/t;;;2*3-,4-,5+,6-,7?/m...11/s1
InChIKeyYFNDWXFUVJDXDA-RECQOEMFSA-N
MW1241.82 g/mol
LogP13.86
Rot. Bonds52

About bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)

bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid) (PubChem CID 46926720) has the molecular formula C68H136O18 and a molecular weight of 1241.82 g/mol. Its IUPAC name is bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid).

Molecular Properties

Compound Namebis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)
PubChem CID46926720
Molecular FormulaC68H136O18
Molecular Weight1241.82 g/mol
Exact Mass1240.97
IUPAC Namebis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/3C18H36O2.2C7H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3*2-17H2,1H3,(H,19,20);2*3-11H,2H2,1H3/t;;;2*3-,4-,5+,6-,7?/m...11/s1
InChIKeyYFNDWXFUVJDXDA-RECQOEMFSA-N
XLogP13.86
TPSA310.66 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds52
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.82
LogP ≤ 513.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)?
The IUPAC name of bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid) (CID 46926720) is bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid).
What is the SMILES notation for bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)?
The canonical SMILES for bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)?
The InChIKey is YFNDWXFUVJDXDA-RECQOEMFSA-N. The full InChI is InChI=1S/3C18H36O2.2C7H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3*2-17H2,1H3,(H,19,20);2*3-11H,2H2,1H3/t;;;2*3-,4-,5+,6-,7?/m...11/s1.
What are the key properties of bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid)?
bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid) has a molecular weight of 1241.82 g/mol, XLogP of 13.86, 52 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol);tris(octadecanoic acid) is sourced from PubChem (CID 46926720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).