[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate

C39H39FO7 — CID 161078266

IUPAC[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate
SMILES[2H]C([2H])(CC(C)=O)Cc1ccc(OC2OC(C)(C)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1-c1cccc(F)c1
InChIInChI=1S/C39H39FO7/c1-25(41)13-11-18-27-21-22-32(24-33(27)30-19-12-20-31(40)23-30)44-38-35(46-37(43)29-16-9-6-10-17-29)34(26(2)39(3,4)47-38)45-36(42)28-14-7-5-8-15-28/h5-10,12,14-17,19-24,26,34-35,38H,11,13,18H2,1-4H3/t26-,34-,35-,38?/m1/s1/i11D2
InChIKeyTVFLSXYJYGSLAN-ZHAIPCPESA-N
MW640.74 g/mol
LogP8.01
Rot. Bonds11

About [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate

[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate (PubChem CID 161078266) has the molecular formula C39H39FO7 and a molecular weight of 640.74 g/mol. Its IUPAC name is [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate
PubChem CID161078266
Molecular FormulaC39H39FO7
Molecular Weight640.74 g/mol
Exact Mass640.28
IUPAC Name[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate
SMILES[2H]C([2H])(CC(C)=O)Cc1ccc(OC2OC(C)(C)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1-c1cccc(F)c1
InChIInChI=1S/C39H39FO7/c1-25(41)13-11-18-27-21-22-32(24-33(27)30-19-12-20-31(40)23-30)44-38-35(46-37(43)29-16-9-6-10-17-29)34(26(2)39(3,4)47-38)45-36(42)28-14-7-5-8-15-28/h5-10,12,14-17,19-24,26,34-35,38H,11,13,18H2,1-4H3/t26-,34-,35-,38?/m1/s1/i11D2
InChIKeyTVFLSXYJYGSLAN-ZHAIPCPESA-N
XLogP8.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
[(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,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
CID 158200977
[(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
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,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
5-[2-(3-fluorophenyl)-4-(5-hydroxyoxan-2-yl)oxyphenyl]pentan-2-one
CID 147101331
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
[(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
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
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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate?
The IUPAC name of [(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) is [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate?
The canonical SMILES for [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate is [2H]C([2H])(CC(C)=O)Cc1ccc(OC2OC(C)(C)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1-c1cccc(F)c1.
What is the InChIKey of [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate?
The InChIKey is TVFLSXYJYGSLAN-ZHAIPCPESA-N. The full InChI is InChI=1S/C39H39FO7/c1-25(41)13-11-18-27-21-22-32(24-33(27)30-19-12-20-31(40)23-30)44-38-35(46-37(43)29-16-9-6-10-17-29)34(26(2)39(3,4)47-38)45-36(42)28-14-7-5-8-15-28/h5-10,12,14-17,19-24,26,34-35,38H,11,13,18H2,1-4H3/t26-,34-,35-,38?/m1/s1/i11D2.
What are the key properties of [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate?
[(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate has a molecular weight of 640.74 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-benzoyloxy-6-[4-(2,2-dideuterio-4-oxopentyl)-3-(3-fluorophenyl)phenoxy]-2,2,3-trimethyloxan-4-yl] benzoate is sourced from PubChem (CID 161078266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).