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

C18H17BrCl2N2O7 — CID 69318471

IUPAC[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(n2c(Br)nc3cc(Cl)c(Cl)cc32)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H17BrCl2N2O7/c1-8(24)27-7-18(16(30-10(3)26)15(6-28-18)29-9(2)25)23-14-5-12(21)11(20)4-13(14)22-17(23)19/h4-5,15-16H,6-7H2,1-3H3/t15-,16-,18-/m0/s1
InChIKeyXIAPYKYPNBRULG-BQFCYCMXSA-N
MW524.15 g/mol
LogP3.22
Rot. Bonds5

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

[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 69318471) has the molecular formula C18H17BrCl2N2O7 and a molecular weight of 524.15 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID69318471
Molecular FormulaC18H17BrCl2N2O7
Molecular Weight524.15 g/mol
Exact Mass521.96
IUPAC Name[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(n2c(Br)nc3cc(Cl)c(Cl)cc32)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H17BrCl2N2O7/c1-8(24)27-7-18(16(30-10(3)26)15(6-28-18)29-9(2)25)23-14-5-12(21)11(20)4-13(14)22-17(23)19/h4-5,15-16H,6-7H2,1-3H3/t15-,16-,18-/m0/s1
InChIKeyXIAPYKYPNBRULG-BQFCYCMXSA-N
XLogP3.22
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.15
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate (CID 69318471) is [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@]1(n2c(Br)nc3cc(Cl)c(Cl)cc32)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is XIAPYKYPNBRULG-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O7/c1-8(24)27-7-18(16(30-10(3)26)15(6-28-18)29-9(2)25)23-14-5-12(21)11(20)4-13(14)22-17(23)19/h4-5,15-16H,6-7H2,1-3H3/t15-,16-,18-/m0/s1.
What are the key properties of [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate?
[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 524.15 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 69318471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).