[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate

C34H40FNO5 — CID 158200977

IUPAC[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
SMILESCC(=O)NCCc1ccc(O[C@@H]2O[C@@H](CC(C)C)[C@H](C)[C@@H](C)C2OC(=O)c2ccccc2)cc1-c1cccc(F)c1
InChIInChI=1S/C34H40FNO5/c1-21(2)18-31-22(3)23(4)32(41-33(38)26-10-7-6-8-11-26)34(40-31)39-29-15-14-25(16-17-36-24(5)37)30(20-29)27-12-9-13-28(35)19-27/h6-15,19-23,31-32,34H,16-18H2,1-5H3,(H,36,37)/t22-,23-,31+,32?,34-/m1/s1
InChIKeyDZESFFNAZJZFQV-AFVIUZNUSA-N
MW561.69 g/mol
LogP6.82
Rot. Bonds10

About [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate

[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate (PubChem CID 158200977) has the molecular formula C34H40FNO5 and a molecular weight of 561.69 g/mol. Its IUPAC name is [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
PubChem CID158200977
Molecular FormulaC34H40FNO5
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Name[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
SMILESCC(=O)NCCc1ccc(O[C@@H]2O[C@@H](CC(C)C)[C@H](C)[C@@H](C)C2OC(=O)c2ccccc2)cc1-c1cccc(F)c1
InChIInChI=1S/C34H40FNO5/c1-21(2)18-31-22(3)23(4)32(41-33(38)26-10-7-6-8-11-26)34(40-31)39-29-15-14-25(16-17-36-24(5)37)30(20-29)27-12-9-13-28(35)19-27/h6-15,19-23,31-32,34H,16-18H2,1-5H3,(H,36,37)/t22-,23-,31+,32?,34-/m1/s1
InChIKeyDZESFFNAZJZFQV-AFVIUZNUSA-N
XLogP6.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
CID 158410274
[(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,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
CID 157243310
CID 157243310
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-5-methoxy-6-prop-2-enyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153364985
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
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
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate (CID 158200977) is [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate is CC(=O)NCCc1ccc(O[C@@H]2O[C@@H](CC(C)C)[C@H](C)[C@@H](C)C2OC(=O)c2ccccc2)cc1-c1cccc(F)c1.
What is the InChIKey of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate?
The InChIKey is DZESFFNAZJZFQV-AFVIUZNUSA-N. The full InChI is InChI=1S/C34H40FNO5/c1-21(2)18-31-22(3)23(4)32(41-33(38)26-10-7-6-8-11-26)34(40-31)39-29-15-14-25(16-17-36-24(5)37)30(20-29)27-12-9-13-28(35)19-27/h6-15,19-23,31-32,34H,16-18H2,1-5H3,(H,36,37)/t22-,23-,31+,32?,34-/m1/s1.
What are the key properties of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate?
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate has a molecular weight of 561.69 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate is sourced from PubChem (CID 158200977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).