(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol

C21H20BrFO4 — CID 58587520

IUPAC(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[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(24)17(11-23)27-21/h1,3-8,10,17-21,24-26H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyMDXRPBBIMRXPQX-ADAARDCZSA-N
MW435.29 g/mol
LogP2.51
Rot. Bonds4

About (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 58587520) has the molecular formula C21H20BrFO4 and a molecular weight of 435.29 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
PubChem CID58587520
Molecular FormulaC21H20BrFO4
Molecular Weight435.29 g/mol
Exact Mass434.05
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[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(24)17(11-23)27-21/h1,3-8,10,17-21,24-26H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyMDXRPBBIMRXPQX-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol (CID 58587520) is (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol is C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2Br)cc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is MDXRPBBIMRXPQX-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(24)17(11-23)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,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol 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,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58587520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).