(2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C21H24F2O6 — CID 58133562

IUPAC(2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCc1ccc(Cc2ccccc2C(F)(F)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H24F2O6/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)20(22,23)21(28)19(27)18(26)17(25)16(11-24)29-21/h2-9,16-19,24-28H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1
InChIKeyHWECWTWDXMGLBM-GQUPQBGVSA-N
MW410.41 g/mol
LogP0.84
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 58133562) has the molecular formula C21H24F2O6 and a molecular weight of 410.41 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID58133562
Molecular FormulaC21H24F2O6
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCc1ccc(Cc2ccccc2C(F)(F)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H24F2O6/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)20(22,23)21(28)19(27)18(26)17(25)16(11-24)29-21/h2-9,16-19,24-28H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1
InChIKeyHWECWTWDXMGLBM-GQUPQBGVSA-N
XLogP0.84
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 58133562) is (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is Cc1ccc(Cc2ccccc2C(F)(F)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is HWECWTWDXMGLBM-GQUPQBGVSA-N. The full InChI is InChI=1S/C21H24F2O6/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)20(22,23)21(28)19(27)18(26)17(25)16(11-24)29-21/h2-9,16-19,24-28H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 410.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 58133562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).