[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate

C18H19Cl2FN2O7 — CID 67765058

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2c(Cl)nc3c2C=CC(F)(Cl)C3)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H19Cl2FN2O7/c1-8(24)27-7-13-14(28-9(2)25)15(29-10(3)26)16(30-13)23-12-4-5-18(20,21)6-11(12)22-17(23)19/h4-5,13-16H,6-7H2,1-3H3/t13-,14-,15-,16+,18?/m1/s1
InChIKeyPBIFGGWBVQQBJO-LSNALIEQSA-N
MW465.26 g/mol
LogP2.33
Rot. Bonds5

About [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 67765058) has the molecular formula C18H19Cl2FN2O7 and a molecular weight of 465.26 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID67765058
Molecular FormulaC18H19Cl2FN2O7
Molecular Weight465.26 g/mol
Exact Mass464.06
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2c(Cl)nc3c2C=CC(F)(Cl)C3)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H19Cl2FN2O7/c1-8(24)27-7-13-14(28-9(2)25)15(29-10(3)26)16(30-13)23-12-4-5-18(20,21)6-11(12)22-17(23)19/h4-5,13-16H,6-7H2,1-3H3/t13-,14-,15-,16+,18?/m1/s1
InChIKeyPBIFGGWBVQQBJO-LSNALIEQSA-N
XLogP2.33
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87408313
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(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
[(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)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[(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,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
CID 15216961
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87409908
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate (CID 67765058) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](n2c(Cl)nc3c2C=CC(F)(Cl)C3)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is PBIFGGWBVQQBJO-LSNALIEQSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O7/c1-8(24)27-7-13-14(28-9(2)25)15(29-10(3)26)16(30-13)23-12-4-5-18(20,21)6-11(12)22-17(23)19/h4-5,13-16H,6-7H2,1-3H3/t13-,14-,15-,16+,18?/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 465.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(2,5-dichloro-5-fluoro-4H-benzimidazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 67765058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).