(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C21H20BrFO4 — CID 58621926

IUPAC(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)ccc2Br)cc1
InChIInChI=1S/C21H20BrFO4/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(23)17(11-24)27-21/h1,3-8,10,17-21,24-26H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyOYLYIMIKJDNMER-ADAARDCZSA-N
MW435.29 g/mol
LogP2.51
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 58621926) has the molecular formula C21H20BrFO4 and a molecular weight of 435.29 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID58621926
Molecular FormulaC21H20BrFO4
Molecular Weight435.29 g/mol
Exact Mass434.05
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)ccc2Br)cc1
InChIInChI=1S/C21H20BrFO4/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(23)17(11-24)27-21/h1,3-8,10,17-21,24-26H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyOYLYIMIKJDNMER-ADAARDCZSA-N
XLogP2.51
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
(2R,3S,4S,5S,6R)-2-[(S)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 178304273
(2S,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24953339
(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57809584
2-[3-[(4-Ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178490
2-[4-Bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178557
(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 58587520
(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 58621909
1-fluoro-4-(beta-D-glucopyranos-1-yl)-2-(4-ethynyl-benzyl)-benzene
CID 86600682
(3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 123167872

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 58621926) is (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)ccc2Br)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is OYLYIMIKJDNMER-ADAARDCZSA-N. The full InChI is InChI=1S/C21H20BrFO4/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(23)17(11-24)27-21/h1,3-8,10,17-21,24-26H,9,11H2/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 435.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 58621926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).