[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate

C41H33F3O9 — CID 162613774

IUPAC[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate
SMILESC[C@@H]1O[C@@H](Oc2ccc(C(F)(F)CO)c(-c3cccc(F)c3)c2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H33F3O9/c1-25-34(51-37(46)26-12-5-2-6-13-26)35(52-38(47)27-14-7-3-8-15-27)36(53-39(48)28-16-9-4-10-17-28)40(49-25)50-31-20-21-33(41(43,44)24-45)32(23-31)29-18-11-19-30(42)22-29/h2-23,25,34-36,40,45H,24H2,1H3/t25-,34-,35+,36+,40-/m0/s1
InChIKeyBDQRJXIPMUUYNN-QZMHJLDMSA-N
MW726.70 g/mol
LogP7.38
Rot. Bonds11

About [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate (PubChem CID 162613774) has the molecular formula C41H33F3O9 and a molecular weight of 726.70 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate
PubChem CID162613774
Molecular FormulaC41H33F3O9
Molecular Weight726.70 g/mol
Exact Mass726.21
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate
SMILESC[C@@H]1O[C@@H](Oc2ccc(C(F)(F)CO)c(-c3cccc(F)c3)c2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H33F3O9/c1-25-34(51-37(46)26-12-5-2-6-13-26)35(52-38(47)27-14-7-3-8-15-27)36(53-39(48)28-16-9-4-10-17-28)40(49-25)50-31-20-21-33(41(43,44)24-45)32(23-31)29-18-11-19-30(42)22-29/h2-23,25,34-36,40,45H,24H2,1H3/t25-,34-,35+,36+,40-/m0/s1
InChIKeyBDQRJXIPMUUYNN-QZMHJLDMSA-N
XLogP7.38
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.70
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate
CID 162613772
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol
CID 159308138
N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide
CID 159365092
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(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
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(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
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate (CID 162613774) is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate is C[C@@H]1O[C@@H](Oc2ccc(C(F)(F)CO)c(-c3cccc(F)c3)c2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate?
The InChIKey is BDQRJXIPMUUYNN-QZMHJLDMSA-N. The full InChI is InChI=1S/C41H33F3O9/c1-25-34(51-37(46)26-12-5-2-6-13-26)35(52-38(47)27-14-7-3-8-15-27)36(53-39(48)28-16-9-4-10-17-28)40(49-25)50-31-20-21-33(41(43,44)24-45)32(23-31)29-18-11-19-30(42)22-29/h2-23,25,34-36,40,45H,24H2,1H3/t25-,34-,35+,36+,40-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate has a molecular weight of 726.70 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 162613774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).