[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C26H27FO6S — CID 154630281

IUPAC[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H27FO6S/c1-14-3-4-17(26-25(31)24(30)23(29)21(33-26)13-32-15(2)28)11-18(14)12-20-9-10-22(34-20)16-5-7-19(27)8-6-16/h3-11,21,23-26,29-31H,12-13H2,1-2H3/t21-,23+,24-,25+,26-/m0/s1
InChIKeyRXTZJMBUUNMILB-FYHLHOPESA-N
MW486.56 g/mol
LogP3.54
Rot. Bonds6

About [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 154630281) has the molecular formula C26H27FO6S and a molecular weight of 486.56 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID154630281
Molecular FormulaC26H27FO6S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H27FO6S/c1-14-3-4-17(26-25(31)24(30)23(29)21(33-26)13-32-15(2)28)11-18(14)12-20-9-10-22(34-20)16-5-7-19(27)8-6-16/h3-11,21,23-26,29-31H,12-13H2,1-2H3/t21-,23+,24-,25+,26-/m0/s1
InChIKeyRXTZJMBUUNMILB-FYHLHOPESA-N
XLogP3.54
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
(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
[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
CID 145042062
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 145075029
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate
CID 163202587
(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxolane-3,4-diol
CID 169439403
(2S,3R,4S,6S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;formaldehyde
CID 144864989

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 154630281) is [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is RXTZJMBUUNMILB-FYHLHOPESA-N. The full InChI is InChI=1S/C26H27FO6S/c1-14-3-4-17(26-25(31)24(30)23(29)21(33-26)13-32-15(2)28)11-18(14)12-20-9-10-22(34-20)16-5-7-19(27)8-6-16/h3-11,21,23-26,29-31H,12-13H2,1-2H3/t21-,23+,24-,25+,26-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 486.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 154630281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).