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

C25H27FO7S — CID 118554113

IUPAC(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCO[C@@]1(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H27FO7S/c1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14/h3-11,18,21-24,27-31H,12H2,1-2H3/t18-,21?,22-,23+,24-,25+/m1/s1
InChIKeyGDFCVHNKQSYNDB-SCWDAABGSA-N
MW490.55 g/mol
LogP2.22
Rot. Bonds6

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

(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 118554113) has the molecular formula C25H27FO7S and a molecular weight of 490.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID118554113
Molecular FormulaC25H27FO7S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCO[C@@]1(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H27FO7S/c1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14/h3-11,18,21-24,27-31H,12H2,1-2H3/t18-,21?,22-,23+,24-,25+/m1/s1
InChIKeyGDFCVHNKQSYNDB-SCWDAABGSA-N
XLogP2.22
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone
CID 145275343
(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid
CID 162081249
6-(hydroxymethyl)-2-methoxy-2-(4-methylphenyl)oxane-3,4,5-triol
CID 59847082
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145103780
(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
(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,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163202610
(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one
CID 123973142
(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,3R,4S,5S,6R)-2-[2-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52944051

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CO[C@@]1(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is GDFCVHNKQSYNDB-SCWDAABGSA-N. The full InChI is InChI=1S/C25H27FO7S/c1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14/h3-11,18,21-24,27-31H,12H2,1-2H3/t18-,21?,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 490.55 g/mol, XLogP of 2.22, 6 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-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 118554113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).