[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C29H32N2O9S — CID 18884439

IUPAC[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2nc3ccccc3n2CCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H32N2O9S/c1-17(32)36-16-24-25(37-18(2)33)26(38-19(3)34)27(39-20(4)35)28(40-24)41-29-30-22-12-8-9-13-23(22)31(29)15-14-21-10-6-5-7-11-21/h5-13,24-28H,14-16H2,1-4H3
InChIKeyDVIDERRUYZUTNM-UHFFFAOYSA-N
MW584.65 g/mol
LogP3.45
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 18884439) has the molecular formula C29H32N2O9S and a molecular weight of 584.65 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID18884439
Molecular FormulaC29H32N2O9S
Molecular Weight584.65 g/mol
Exact Mass584.18
IUPAC Name[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2nc3ccccc3n2CCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H32N2O9S/c1-17(32)36-16-24-25(37-18(2)33)26(38-19(3)34)27(39-20(4)35)28(40-24)41-29-30-22-12-8-9-13-23(22)31(29)15-14-21-10-6-5-7-11-21/h5-13,24-28H,14-16H2,1-4H3
InChIKeyDVIDERRUYZUTNM-UHFFFAOYSA-N
XLogP3.45
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884447
[3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884427
[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884423
[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 22696440
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 10792572
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate
CID 51350219
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 18884439) is [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2nc3ccccc3n2CCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is DVIDERRUYZUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O9S/c1-17(32)36-16-24-25(37-18(2)33)26(38-19(3)34)27(39-20(4)35)28(40-24)41-29-30-22-12-8-9-13-23(22)31(29)15-14-21-10-6-5-7-11-21/h5-13,24-28H,14-16H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 584.65 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 18884439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).