(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

C27H60O15 — CID 160896392

IUPAC(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
SMILESC.C.C.CO[C@@H]1C(CO)O[C@H](C)C(O)[C@H]1O.CO[C@@H]1C(CO)O[C@H](C)C(O)[C@H]1O.CO[C@H]1C(CO)O[C@H](C)C(O)[C@H]1O
InChIInChI=1S/3C8H16O5.3CH4/c3*1-4-6(10)7(11)8(12-2)5(3-9)13-4;;;/h3*4-11H,3H2,1-2H3;3*1H4/t4-,5?,6?,7-,8+;2*4-,5?,6?,7-,8-;;;/m111.../s1
InChIKeySOXUCXHHWGXKEG-ILASWRIQSA-N
MW624.76 g/mol
LogP-2.58
Rot. Bonds6

About (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

(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 (PubChem CID 160896392) has the molecular formula C27H60O15 and a molecular weight of 624.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160896392
Molecular FormulaC27H60O15
Molecular Weight624.76 g/mol
Exact Mass624.39
IUPAC Name(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
SMILESC.C.C.CO[C@@H]1C(CO)O[C@H](C)C(O)[C@H]1O.CO[C@@H]1C(CO)O[C@H](C)C(O)[C@H]1O.CO[C@H]1C(CO)O[C@H](C)C(O)[C@H]1O
InChIInChI=1S/3C8H16O5.3CH4/c3*1-4-6(10)7(11)8(12-2)5(3-9)13-4;;;/h3*4-11H,3H2,1-2H3;3*1H4/t4-,5?,6?,7-,8+;2*4-,5?,6?,7-,8-;;;/m111.../s1
InChIKeySOXUCXHHWGXKEG-ILASWRIQSA-N
XLogP-2.58
TPSA237.45 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 5-2.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
(2S,3S,4R,5R,6S,7S)-7-(hydroxymethyl)-6-methoxyoxepane-2,3,4,5-tetrol
CID 90798926
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
(2R)-6-(hydroxymethyl)-2-methyl-5-methylsulfanyloxyoxane-3,4-diol
CID 134571167
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C.CO[C@@H]1C(CO)O[C@H](C)C(O)[C@H]1O.CO[C@@H]1C(CO)O[C@H](C)C(O)[C@H]1O.CO[C@H]1C(CO)O[C@H](C)C(O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is SOXUCXHHWGXKEG-ILASWRIQSA-N. The full InChI is InChI=1S/3C8H16O5.3CH4/c3*1-4-6(10)7(11)8(12-2)5(3-9)13-4;;;/h3*4-11H,3H2,1-2H3;3*1H4/t4-,5?,6?,7-,8+;2*4-,5?,6?,7-,8-;;;/m111.../s1.
What are the key properties of (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?
(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 has a molecular weight of 624.76 g/mol, XLogP of -2.58, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160896392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).