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

C28H31FO6 — CID 71110795

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C28H31FO6/c1-3-34-22-10-4-17(5-11-22)12-19-13-20(28-27(33)26(32)25(31)24(15-30)35-28)14-23(16(19)2)18-6-8-21(29)9-7-18/h4-11,13-14,24-28,30-33H,3,12,15H2,1-2H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyWDYNNNGIXYTMNA-DFLSAPQXSA-N
MW482.55 g/mol
LogP3.31
Rot. Bonds7

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

(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110795) has the molecular formula C28H31FO6 and a molecular weight of 482.55 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110795
Molecular FormulaC28H31FO6
Molecular Weight482.55 g/mol
Exact Mass482.21
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C28H31FO6/c1-3-34-22-10-4-17(5-11-22)12-19-13-20(28-27(33)26(32)25(31)24(15-30)35-28)14-23(16(19)2)18-6-8-21(29)9-7-18/h4-11,13-14,24-28,30-33H,3,12,15H2,1-2H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyWDYNNNGIXYTMNA-DFLSAPQXSA-N
XLogP3.31
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110795) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WDYNNNGIXYTMNA-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H31FO6/c1-3-34-22-10-4-17(5-11-22)12-19-13-20(28-27(33)26(32)25(31)24(15-30)35-28)14-23(16(19)2)18-6-8-21(29)9-7-18/h4-11,13-14,24-28,30-33H,3,12,15H2,1-2H3/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 482.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).