[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate

C23H26F2O6 — CID 11316508

IUPAC[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate
SMILESCC1(C)OC[C@H]([C@@H](OCc2ccccc2)C(F)(F)[C@H](O)COC(=O)c2ccccc2)O1
InChIInChI=1S/C23H26F2O6/c1-22(2)30-14-18(31-22)20(28-13-16-9-5-3-6-10-16)23(24,25)19(26)15-29-21(27)17-11-7-4-8-12-17/h3-12,18-20,26H,13-15H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyKNACGMWLCVVSFN-VAMGGRTRSA-N
MW436.45 g/mol
LogP3.58
Rot. Bonds9

About [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate

[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate (PubChem CID 11316508) has the molecular formula C23H26F2O6 and a molecular weight of 436.45 g/mol. Its IUPAC name is [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate.

Molecular Properties

Compound Name[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate
PubChem CID11316508
Molecular FormulaC23H26F2O6
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate
SMILESCC1(C)OC[C@H]([C@@H](OCc2ccccc2)C(F)(F)[C@H](O)COC(=O)c2ccccc2)O1
InChIInChI=1S/C23H26F2O6/c1-22(2)30-14-18(31-22)20(28-13-16-9-5-3-6-10-16)23(24,25)19(26)15-29-21(27)17-11-7-4-8-12-17/h3-12,18-20,26H,13-15H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyKNACGMWLCVVSFN-VAMGGRTRSA-N
XLogP3.58
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate?
The IUPAC name of [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate (CID 11316508) is [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate.
What is the SMILES notation for [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate?
The canonical SMILES for [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate is CC1(C)OC[C@H]([C@@H](OCc2ccccc2)C(F)(F)[C@H](O)COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate?
The InChIKey is KNACGMWLCVVSFN-VAMGGRTRSA-N. The full InChI is InChI=1S/C23H26F2O6/c1-22(2)30-14-18(31-22)20(28-13-16-9-5-3-6-10-16)23(24,25)19(26)15-29-21(27)17-11-7-4-8-12-17/h3-12,18-20,26H,13-15H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate?
[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate has a molecular weight of 436.45 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2-hydroxy-4-phenylmethoxybutyl] benzoate is sourced from PubChem (CID 11316508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).