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

C26H25FO5S — CID 118973948

IUPAC[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C[C@@H](O)C1=O
InChIInChI=1S/C26H25FO5S/c1-15-3-4-18(23-13-22(29)26(30)24(32-23)14-31-16(2)28)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-11,22-24,29H,12-14H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyIWZBWICQOYDTIR-WXFUMESZSA-N
MW468.55 g/mol
LogP4.78
Rot. Bonds6

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

[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate (PubChem CID 118973948) has the molecular formula C26H25FO5S and a molecular weight of 468.55 g/mol. Its IUPAC name is [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
PubChem CID118973948
Molecular FormulaC26H25FO5S
Molecular Weight468.55 g/mol
Exact Mass468.14
IUPAC Name[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C[C@@H](O)C1=O
InChIInChI=1S/C26H25FO5S/c1-15-3-4-18(23-13-22(29)26(30)24(32-23)14-31-16(2)28)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-11,22-24,29H,12-14H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyIWZBWICQOYDTIR-WXFUMESZSA-N
XLogP4.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate (CID 118973948) is [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C[C@@H](O)C1=O.
What is the InChIKey of [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?
The InChIKey is IWZBWICQOYDTIR-WXFUMESZSA-N. The full InChI is InChI=1S/C26H25FO5S/c1-15-3-4-18(23-13-22(29)26(30)24(32-23)14-31-16(2)28)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-11,22-24,29H,12-14H2,1-2H3/t22-,23-,24-/m1/s1.
What are the key properties of [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?
[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate has a molecular weight of 468.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 118973948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).