[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate

C44H40FNO9 — CID 147575134

IUPAC[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
SMILESCC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1-c1cccc(F)c1
InChIInChI=1S/C44H40FNO9/c1-28(47)46-25-24-29-22-23-35(27-36(29)33-20-13-21-34(45)26-33)51-43-38(53-41(49)31-16-9-5-10-17-31)37(52-40(48)30-14-7-4-8-15-30)39(44(2,3)55-43)54-42(50)32-18-11-6-12-19-32/h4-23,26-27,37-39,43H,24-25H2,1-3H3,(H,46,47)/t37-,38+,39+,43+/m0/s1
InChIKeyFVIAMJLFFNNMKT-WUERFZBASA-N
MW745.80 g/mol
LogP7.36
Rot. Bonds12

About [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate

[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate (PubChem CID 147575134) has the molecular formula C44H40FNO9 and a molecular weight of 745.80 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
PubChem CID147575134
Molecular FormulaC44H40FNO9
Molecular Weight745.80 g/mol
Exact Mass745.27
IUPAC Name[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
SMILESCC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1-c1cccc(F)c1
InChIInChI=1S/C44H40FNO9/c1-28(47)46-25-24-29-22-23-35(27-36(29)33-20-13-21-34(45)26-33)51-43-38(53-41(49)31-16-9-5-10-17-31)37(52-40(48)30-14-7-4-8-15-30)39(44(2,3)55-43)54-42(50)32-18-11-6-12-19-32/h4-23,26-27,37-39,43H,24-25H2,1-3H3,(H,46,47)/t37-,38+,39+,43+/m0/s1
InChIKeyFVIAMJLFFNNMKT-WUERFZBASA-N
XLogP7.36
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.80
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate with MolForge

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Related Compounds

N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
CID 170404848
[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate
CID 161078266
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
CID 158200977
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
CID 158410274
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
CID 160973631
CID 160973631
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365052
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate?
The IUPAC name of [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate (CID 147575134) is [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate?
The canonical SMILES for [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate is CC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1-c1cccc(F)c1.
What is the InChIKey of [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate?
The InChIKey is FVIAMJLFFNNMKT-WUERFZBASA-N. The full InChI is InChI=1S/C44H40FNO9/c1-28(47)46-25-24-29-22-23-35(27-36(29)33-20-13-21-34(45)26-33)51-43-38(53-41(49)31-16-9-5-10-17-31)37(52-40(48)30-14-7-4-8-15-30)39(44(2,3)55-43)54-42(50)32-18-11-6-12-19-32/h4-23,26-27,37-39,43H,24-25H2,1-3H3,(H,46,47)/t37-,38+,39+,43+/m0/s1.
What are the key properties of [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate?
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate has a molecular weight of 745.80 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate is sourced from PubChem (CID 147575134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).