(2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H27FO8 — CID 59711565

IUPAC(2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(O[C@@H]3CCOC3)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27FO8/c24-16-10-13(5-6-18(16)30-15-7-8-29-12-15)9-14-3-1-2-4-17(14)31-23-22(28)21(27)20(26)19(11-25)32-23/h1-6,10,15,19-23,25-28H,7-9,11-12H2/t15-,19-,20-,21+,22-,23-/m1/s1
InChIKeyQKMPICQLRCAHMZ-UEFJILAKSA-N
MW450.46 g/mol
LogP0.76
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59711565) has the molecular formula C23H27FO8 and a molecular weight of 450.46 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59711565
Molecular FormulaC23H27FO8
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(O[C@@H]3CCOC3)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27FO8/c24-16-10-13(5-6-18(16)30-15-7-8-29-12-15)9-14-3-1-2-4-17(14)31-23-22(28)21(27)20(26)19(11-25)32-23/h1-6,10,15,19-23,25-28H,7-9,11-12H2/t15-,19-,20-,21+,22-,23-/m1/s1
InChIKeyQKMPICQLRCAHMZ-UEFJILAKSA-N
XLogP0.76
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[[2-(oxan-4-yloxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 21097840
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11396365
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10156256
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59711565) is (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(O[C@@H]3CCOC3)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QKMPICQLRCAHMZ-UEFJILAKSA-N. The full InChI is InChI=1S/C23H27FO8/c24-16-10-13(5-6-18(16)30-15-7-8-29-12-15)9-14-3-1-2-4-17(14)31-23-22(28)21(27)20(26)19(11-25)32-23/h1-6,10,15,19-23,25-28H,7-9,11-12H2/t15-,19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 450.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59711565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).