[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate

C44H57FO9S — CID 53466084

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc([C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C44H57FO9S/c1-25-14-15-27(22-28(25)23-30-20-21-32(55-30)26-16-18-29(45)19-17-26)33-35(53-39(48)43(8,9)10)36(54-40(49)44(11,12)13)34(52-38(47)42(5,6)7)31(51-33)24-50-37(46)41(2,3)4/h14-22,31,33-36H,23-24H2,1-13H3/t31-,33+,34-,35+,36+/m1/s1
InChIKeyJQWGHLKGTOZZKO-LDZPPIGGSA-N
MW781.00 g/mol
LogP9.36
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53466084) has the molecular formula C44H57FO9S and a molecular weight of 781.00 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID53466084
Molecular FormulaC44H57FO9S
Molecular Weight781.00 g/mol
Exact Mass780.37
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc([C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C44H57FO9S/c1-25-14-15-27(22-28(25)23-30-20-21-32(55-30)26-16-18-29(45)19-17-26)33-35(53-39(48)43(8,9)10)36(54-40(49)44(11,12)13)34(52-38(47)42(5,6)7)31(51-33)24-50-37(46)41(2,3)4/h14-22,31,33-36H,23-24H2,1-13H3/t31-,33+,34-,35+,36+/m1/s1
InChIKeyJQWGHLKGTOZZKO-LDZPPIGGSA-N
XLogP9.36
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 53466084) is [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate is Cc1ccc([C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JQWGHLKGTOZZKO-LDZPPIGGSA-N. The full InChI is InChI=1S/C44H57FO9S/c1-25-14-15-27(22-28(25)23-30-20-21-32(55-30)26-16-18-29(45)19-17-26)33-35(53-39(48)43(8,9)10)36(54-40(49)44(11,12)13)34(52-38(47)42(5,6)7)31(51-33)24-50-37(46)41(2,3)4/h14-22,31,33-36H,23-24H2,1-13H3/t31-,33+,34-,35+,36+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 781.00 g/mol, XLogP of 9.36, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53466084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).