[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate

C26H18Cl3FN2O5 — CID 10816761

IUPAC[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18Cl3FN2O5/c27-16-11-18-19(12-17(16)28)32(26(29)31-18)23-21(30)22(37-25(34)15-9-5-2-6-10-15)20(36-23)13-35-24(33)14-7-3-1-4-8-14/h1-12,20-23H,13H2/t20-,21+,22-,23-/m1/s1
InChIKeyDMMLZKGSMVXECA-KAOXLYBCSA-N
MW563.80 g/mol
LogP6.31
Rot. Bonds6

About [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 10816761) has the molecular formula C26H18Cl3FN2O5 and a molecular weight of 563.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID10816761
Molecular FormulaC26H18Cl3FN2O5
Molecular Weight563.80 g/mol
Exact Mass562.03
IUPAC Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18Cl3FN2O5/c27-16-11-18-19(12-17(16)28)32(26(29)31-18)23-21(30)22(37-25(34)15-9-5-2-6-10-15)20(36-23)13-35-24(33)14-7-3-1-4-8-14/h1-12,20-23H,13H2/t20-,21+,22-,23-/m1/s1
InChIKeyDMMLZKGSMVXECA-KAOXLYBCSA-N
XLogP6.31
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate
CID 10930509
2,5,6-trichloro-1-[(2R,3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]benzimidazole
CID 73345261
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 169242858
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 166642238
[(2R,3R,4R,5R)-5-[5-amino-4-(2-aminoacetyl)imidazol-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70192224
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
CID 101034409

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate (CID 10816761) is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is DMMLZKGSMVXECA-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H18Cl3FN2O5/c27-16-11-18-19(12-17(16)28)32(26(29)31-18)23-21(30)22(37-25(34)15-9-5-2-6-10-15)20(36-23)13-35-24(33)14-7-3-1-4-8-14/h1-12,20-23H,13H2/t20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 563.80 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10816761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).