[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate

C32H29FO4 — CID 70365577

IUPAC[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate
SMILESO=C(C[C@H](O)/C(F)=C/Cc1ccccc1)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29FO4/c33-28(22-21-24-13-5-1-6-14-24)29(34)23-30(35)37-31(25-15-7-2-8-16-25)32(36,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,22,29,31,34,36H,21,23H2/b28-22-/t29-,31-/m0/s1
InChIKeyKHDDJSOGOGFBRD-QBYYHKFYSA-N
MW496.58 g/mol
LogP6.05
Rot. Bonds10

About [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate

[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate (PubChem CID 70365577) has the molecular formula C32H29FO4 and a molecular weight of 496.58 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate
PubChem CID70365577
Molecular FormulaC32H29FO4
Molecular Weight496.58 g/mol
Exact Mass496.20
IUPAC Name[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate
SMILESO=C(C[C@H](O)/C(F)=C/Cc1ccccc1)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29FO4/c33-28(22-21-24-13-5-1-6-14-24)29(34)23-30(35)37-31(25-15-7-2-8-16-25)32(36,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,22,29,31,34,36H,21,23H2/b28-22-/t29-,31-/m0/s1
InChIKeyKHDDJSOGOGFBRD-QBYYHKFYSA-N
XLogP6.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate?
The IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate (CID 70365577) is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate.
What is the SMILES notation for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate?
The canonical SMILES for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate is O=C(C[C@H](O)/C(F)=C/Cc1ccccc1)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate?
The InChIKey is KHDDJSOGOGFBRD-QBYYHKFYSA-N. The full InChI is InChI=1S/C32H29FO4/c33-28(22-21-24-13-5-1-6-14-24)29(34)23-30(35)37-31(25-15-7-2-8-16-25)32(36,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,22,29,31,34,36H,21,23H2/b28-22-/t29-,31-/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate?
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate has a molecular weight of 496.58 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate is sourced from PubChem (CID 70365577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).