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

C20H21BrF2O6 — CID 155768060

IUPAC(2R,4S,5S)-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]1OC(CO)[C@@H](O)[C@H](O)C1O
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-GWNNOHGUSA-N
MW475.28 g/mol
LogP1.58
Rot. Bonds4

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

(2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155768060) has the molecular formula C20H21BrF2O6 and a molecular weight of 475.28 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155768060
Molecular FormulaC20H21BrF2O6
Molecular Weight475.28 g/mol
Exact Mass474.05
IUPAC Name(2R,4S,5S)-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]1OC(CO)[C@@H](O)[C@H](O)C1O
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-GWNNOHGUSA-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'}

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078421
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473268
(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
(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296581
(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296582
Luxafimloc
CID 146296584
(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
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol
CID 149735839
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(S)-hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol
CID 178297898
(2R,3S,4S,5S,6R)-2-[(S)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 178297940
(2R,3S,4S,5S,6R)-2-[(S)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 178298040
(2R,3S,4S,5S,6R)-2-[(S)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 178303591

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155768060) is (2R,4S,5S)-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,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5S)-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]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KAQJBNAPTMRIML-GWNNOHGUSA-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,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,4S,5S)-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,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155768060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).