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

C20H21BrF2O6 — CID 146296585

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)c(Br)c(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21BrF2O6/c1-8-4-9(10-5-12(22)15(21)13(23)6-10)2-3-11(8)16(25)20-19(28)18(27)17(26)14(7-24)29-20/h2-6,14,16-20,24-28H,7H2,1H3/t14-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKAQJBNAPTMRIML-VWJUVAHCSA-N
MW475.28 g/mol
LogP1.58
Rot. Bonds4

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

(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 146296585) has the molecular formula C20H21BrF2O6 and a molecular weight of 475.28 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID146296585
Molecular FormulaC20H21BrF2O6
Molecular Weight475.28 g/mol
Exact Mass474.05
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)c(Br)c(F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21BrF2O6/c1-8-4-9(10-5-12(22)15(21)13(23)6-10)2-3-11(8)16(25)20-19(28)18(27)17(26)14(7-24)29-20/h2-6,14,16-20,24-28H,7H2,1H3/t14-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKAQJBNAPTMRIML-VWJUVAHCSA-N
XLogP1.58
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]oxane-3,4,5-triol
CID 145368795
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130408881
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 130409051
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
5-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 130408826
(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
CID 147744077
3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
CID 130408973
5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile
CID 165157913

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 146296585) is (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2cc(F)c(Br)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-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KAQJBNAPTMRIML-VWJUVAHCSA-N. The full InChI is InChI=1S/C20H21BrF2O6/c1-8-4-9(10-5-12(22)15(21)13(23)6-10)2-3-11(8)16(25)20-19(28)18(27)17(26)14(7-24)29-20/h2-6,14,16-20,24-28H,7H2,1H3/t14-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 475.28 g/mol, XLogP of 1.58, 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-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 146296585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).