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

C33H40N2O10S — CID 18884423

IUPAC[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2nc3ccccc3n2Cc2ccccc2OCCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C33H40N2O10S/c1-19(2)15-16-40-27-14-10-7-11-24(27)17-35-26-13-9-8-12-25(26)34-33(35)46-32-31(44-23(6)39)30(43-22(5)38)29(42-21(4)37)28(45-32)18-41-20(3)36/h7-14,19,28-32H,15-18H2,1-6H3
InChIKeyGJUVUKDOXUVPRV-UHFFFAOYSA-N
MW656.75 g/mol
LogP4.68
Rot. Bonds13

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

[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 18884423) has the molecular formula C33H40N2O10S and a molecular weight of 656.75 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID18884423
Molecular FormulaC33H40N2O10S
Molecular Weight656.75 g/mol
Exact Mass656.24
IUPAC Name[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2nc3ccccc3n2Cc2ccccc2OCCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C33H40N2O10S/c1-19(2)15-16-40-27-14-10-7-11-24(27)17-35-26-13-9-8-12-25(26)34-33(35)46-32-31(44-23(6)39)30(43-22(5)38)29(42-21(4)37)28(45-32)18-41-20(3)36/h7-14,19,28-32H,15-18H2,1-6H3
InChIKeyGJUVUKDOXUVPRV-UHFFFAOYSA-N
XLogP4.68
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884427
[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884439
[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884447
[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 22696440
[(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
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(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,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(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-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 18884423) is [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2nc3ccccc3n2Cc2ccccc2OCCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is GJUVUKDOXUVPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O10S/c1-19(2)15-16-40-27-14-10-7-11-24(27)17-35-26-13-9-8-12-25(26)34-33(35)46-32-31(44-23(6)39)30(43-22(5)38)29(42-21(4)37)28(45-32)18-41-20(3)36/h7-14,19,28-32H,15-18H2,1-6H3.
What are the key properties of [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 656.75 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 18884423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).