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

C21H24F2O6 — CID 146296579

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)c(C)c(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24F2O6/c1-9-5-11(12-6-14(22)10(2)15(23)7-12)3-4-13(9)17(25)21-20(28)19(27)18(26)16(8-24)29-21/h3-7,16-21,24-28H,8H2,1-2H3/t16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyOHRKGBOWYXFISR-COXXTLHVSA-N
MW410.41 g/mol
LogP1.12
Rot. Bonds4

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

(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 146296579) has the molecular formula C21H24F2O6 and a molecular weight of 410.41 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID146296579
Molecular FormulaC21H24F2O6
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)c(C)c(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24F2O6/c1-9-5-11(12-6-14(22)10(2)15(23)7-12)3-4-13(9)17(25)21-20(28)19(27)18(26)16(8-24)29-21/h3-7,16-21,24-28H,8H2,1-2H3/t16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyOHRKGBOWYXFISR-COXXTLHVSA-N
XLogP1.12
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 146296579) is (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2cc(F)c(C)c(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OHRKGBOWYXFISR-COXXTLHVSA-N. The full InChI is InChI=1S/C21H24F2O6/c1-9-5-11(12-6-14(22)10(2)15(23)7-12)3-4-13(9)17(25)21-20(28)19(27)18(26)16(8-24)29-21/h3-7,16-21,24-28H,8H2,1-2H3/t16-,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.41 g/mol, XLogP of 1.12, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 146296579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).