[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate

C18H17Cl3N2O7 — CID 90838725

IUPAC[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H17Cl3N2O7/c1-7(24)27-6-14-15(28-8(2)25)16(29-9(3)26)17(30-14)23-13-5-11(20)10(19)4-12(13)22-18(23)21/h4-5,14-17H,6H2,1-3H3/t14-,15?,16-,17+/m0/s1
InChIKeyVRCACYZEUBIEGD-XYTVBORESA-N
MW479.70 g/mol
LogP3.32
Rot. Bonds5

About [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate

[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 90838725) has the molecular formula C18H17Cl3N2O7 and a molecular weight of 479.70 g/mol. Its IUPAC name is [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID90838725
Molecular FormulaC18H17Cl3N2O7
Molecular Weight479.70 g/mol
Exact Mass478.01
IUPAC Name[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H17Cl3N2O7/c1-7(24)27-6-14-15(28-8(2)25)16(29-9(3)26)17(30-14)23-13-5-11(20)10(19)4-12(13)22-18(23)21/h4-5,14-17H,6H2,1-3H3/t14-,15?,16-,17+/m0/s1
InChIKeyVRCACYZEUBIEGD-XYTVBORESA-N
XLogP3.32
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.70
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920
[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307914
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
CID 57025849
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87408313
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 10600975
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 67765058
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 10816761
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 71752665

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate (CID 90838725) is [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is VRCACYZEUBIEGD-XYTVBORESA-N. The full InChI is InChI=1S/C18H17Cl3N2O7/c1-7(24)27-6-14-15(28-8(2)25)16(29-9(3)26)17(30-14)23-13-5-11(20)10(19)4-12(13)22-18(23)21/h4-5,14-17H,6H2,1-3H3/t14-,15?,16-,17+/m0/s1.
What are the key properties of [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 479.70 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 90838725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).