(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C25H27FO6S — CID 169440854

IUPAC(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCOC1(c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H27FO6S/c1-14-16(12-18-10-11-21(33-18)15-6-8-17(26)9-7-15)4-3-5-19(14)25(31-2)24(30)23(29)22(28)20(13-27)32-25/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1
InChIKeyQGBCBDWVXDAVIL-JUIXOQOVSA-N
MW474.55 g/mol
LogP2.73
Rot. Bonds6

About (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 169440854) has the molecular formula C25H27FO6S and a molecular weight of 474.55 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID169440854
Molecular FormulaC25H27FO6S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCOC1(c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H27FO6S/c1-14-16(12-18-10-11-21(33-18)15-6-8-17(26)9-7-15)4-3-5-19(14)25(31-2)24(30)23(29)22(28)20(13-27)32-25/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1
InChIKeyQGBCBDWVXDAVIL-JUIXOQOVSA-N
XLogP2.73
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 129147869
(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 118554113
[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone
CID 145275343
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
(2S,3R,4S,5S,6R)-2-[2-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52944051
6-(hydroxymethyl)-2-methoxy-2-(4-methylphenyl)oxane-3,4,5-triol
CID 59847082
6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123855746
5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 78003561

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 169440854) is (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is COC1(c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is QGBCBDWVXDAVIL-JUIXOQOVSA-N. The full InChI is InChI=1S/C25H27FO6S/c1-14-16(12-18-10-11-21(33-18)15-6-8-17(26)9-7-15)4-3-5-19(14)25(31-2)24(30)23(29)22(28)20(13-27)32-25/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 474.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 169440854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).