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

C26H25FO5S — CID 118973947

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

[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate (PubChem CID 118973947) 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]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
PubChem CID118973947
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]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)C1=O
InChIInChI=1S/C26H25FO5S/c1-15-3-4-18(22-13-23(31-16(2)29)26(30)24(14-28)32-22)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-11,22-24,28H,12-14H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyFDSYCZOTELTLJW-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]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
The IUPAC name of [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate (CID 118973947) is [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
The canonical SMILES for [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)C1=O.
What is the InChIKey of [(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
The InChIKey is FDSYCZOTELTLJW-WXFUMESZSA-N. The full InChI is InChI=1S/C26H25FO5S/c1-15-3-4-18(22-13-23(31-16(2)29)26(30)24(14-28)32-22)11-19(15)12-21-9-10-25(33-21)17-5-7-20(27)8-6-17/h3-11,22-24,28H,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]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate?
[(2R,4R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] 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]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate is sourced from PubChem (CID 118973947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).