tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane

C54H120O30 — CID 163806086

IUPACtris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane
SMILESC.C.C.C.C.C.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(O)C(CO)O[C@@H]1C.COC1C(O)C(O)C(CO)O[C@@H]1C.COC1C(O)C(O)C(CO)O[C@@H]1C
InChIInChI=1S/6C8H16O5.6CH4/c3*1-4-8(12-2)7(11)6(10)5(3-9)13-4;3*1-4-6(10)8(12-2)7(11)5(3-9)13-4;;;;;;/h6*4-11H,3H2,1-2H3;6*1H4/t6*4-,5?,6?,7?,8?;;;;;;/m111111....../s1
InChIKeyNJEBZMZVXKUDDZ-MSWXJVTOSA-N
MW1249.52 g/mol
LogP-5.17
Rot. Bonds12

About tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane

tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane (PubChem CID 163806086) has the molecular formula C54H120O30 and a molecular weight of 1249.52 g/mol. Its IUPAC name is tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane.

Molecular Properties

Compound Nametris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane
PubChem CID163806086
Molecular FormulaC54H120O30
Molecular Weight1249.52 g/mol
Exact Mass1248.79
IUPAC Nametris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane
SMILESC.C.C.C.C.C.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(O)C(CO)O[C@@H]1C.COC1C(O)C(O)C(CO)O[C@@H]1C.COC1C(O)C(O)C(CO)O[C@@H]1C
InChIInChI=1S/6C8H16O5.6CH4/c3*1-4-8(12-2)7(11)6(10)5(3-9)13-4;3*1-4-6(10)8(12-2)7(11)5(3-9)13-4;;;;;;/h6*4-11H,3H2,1-2H3;6*1H4/t6*4-,5?,6?,7?,8?;;;;;;/m111111....../s1
InChIKeyNJEBZMZVXKUDDZ-MSWXJVTOSA-N
XLogP-5.17
TPSA474.90 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.52
LogP ≤ 5-5.17
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Analyze tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane with MolForge

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Related Compounds

(2R,4R,5R)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol;bis((2R,4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol);(2R,4R,5S)-5-methoxy-2,6-dimethyloxane-3,4-diol
CID 157104198
(2R,4R,5R)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol;bis((2R,4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol);methane
CID 160896392
(2R,3R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 149339632
(4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 122579164
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 67720038
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282

Frequently Asked Questions

What is the IUPAC name of tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane?
The IUPAC name of tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane (CID 163806086) is tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane.
What is the SMILES notation for tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane?
The canonical SMILES for tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane is C.C.C.C.C.C.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(CO)O[C@H](C)C1O.COC1C(O)C(O)C(CO)O[C@@H]1C.COC1C(O)C(O)C(CO)O[C@@H]1C.COC1C(O)C(O)C(CO)O[C@@H]1C.
What is the InChIKey of tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane?
The InChIKey is NJEBZMZVXKUDDZ-MSWXJVTOSA-N. The full InChI is InChI=1S/6C8H16O5.6CH4/c3*1-4-8(12-2)7(11)6(10)5(3-9)13-4;3*1-4-6(10)8(12-2)7(11)5(3-9)13-4;;;;;;/h6*4-11H,3H2,1-2H3;6*1H4/t6*4-,5?,6?,7?,8?;;;;;;/m111111....../s1.
What are the key properties of tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane?
tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane has a molecular weight of 1249.52 g/mol, XLogP of -5.17, 12 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris((6R)-2-(hydroxymethyl)-4-methoxy-6-methyloxane-3,5-diol);tris((6R)-2-(hydroxymethyl)-5-methoxy-6-methyloxane-3,4-diol);methane is sourced from PubChem (CID 163806086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).