(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol

C23H29FO8 — CID 25056970

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2c(F)cc(CO)cc2O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H29FO8/c1-3-30-15-6-4-13(5-7-15)8-16-17(24)9-14(11-25)10-18(16)31-23-21(29)19(27)20(28)22(32-23)12(2)26/h4-7,9-10,12,19-23,25-29H,3,8,11H2,1-2H3/t12-,19-,20-,21+,22+,23+/m0/s1
InChIKeyTXRUOYLCWOKQGT-DRZFATDFSA-N
MW452.48 g/mol
LogP0.87
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol (PubChem CID 25056970) has the molecular formula C23H29FO8 and a molecular weight of 452.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
PubChem CID25056970
Molecular FormulaC23H29FO8
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2c(F)cc(CO)cc2O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H29FO8/c1-3-30-15-6-4-13(5-7-15)8-16-17(24)9-14(11-25)10-18(16)31-23-21(29)19(27)20(28)22(32-23)12(2)26/h4-7,9-10,12,19-23,25-29H,3,8,11H2,1-2H3/t12-,19-,20-,21+,22+,23+/m0/s1
InChIKeyTXRUOYLCWOKQGT-DRZFATDFSA-N
XLogP0.87
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol with MolForge

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986308
(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984223
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 50939021
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986421
[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate
CID 68985644
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[(4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]oxane-3,4,5-triol
CID 68984332
(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984374
(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
CID 68984912
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 68986264
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 68987019
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 68984343

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol (CID 25056970) is (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol is CCOc1ccc(Cc2c(F)cc(CO)cc2O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
The InChIKey is TXRUOYLCWOKQGT-DRZFATDFSA-N. The full InChI is InChI=1S/C23H29FO8/c1-3-30-15-6-4-13(5-7-15)8-16-17(24)9-14(11-25)10-18(16)31-23-21(29)19(27)20(28)22(32-23)12(2)26/h4-7,9-10,12,19-23,25-29H,3,8,11H2,1-2H3/t12-,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol has a molecular weight of 452.48 g/mol, XLogP of 0.87, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 25056970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).