[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate

C71H89BrO33S2 — CID 162088549

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
SMILESCCCCOCCCC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(CBr)cc2)c1.CCCCOCCCC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(COC)cc2)c1
InChIInChI=1S/C36H46O17S.C35H43BrO16S/c1-7-8-17-45-18-9-10-29(41)27-13-16-30(31(19-27)53-54(42,43)52-28-14-11-26(12-15-28)20-44-6)50-36-35(49-25(5)40)34(48-24(4)39)33(47-23(3)38)32(51-36)21-46-22(2)37;1-6-7-16-44-17-8-9-28(41)26-12-15-29(30(18-26)52-53(42,43)51-27-13-10-25(19-36)11-14-27)49-35-34(48-24(5)40)33(47-23(4)39)32(46-22(3)38)31(50-35)20-45-21(2)37/h11-16,19,32-36H,7-10,17-18,20-21H2,1-6H3;10-15,18,31-35H,6-9,16-17,19-20H2,1-5H3/t32-,33+,34+,35-,36?;31-,32+,33+,34-,35?/m11/s1
InChIKeyZDHGKOWQNDHYGW-SODHTZBVSA-N
MW1614.50 g/mol
LogP8.30
Rot. Bonds41

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 162088549) has the molecular formula C71H89BrO33S2 and a molecular weight of 1614.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID162088549
Molecular FormulaC71H89BrO33S2
Molecular Weight1614.50 g/mol
Exact Mass1612.39
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
SMILESCCCCOCCCC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(CBr)cc2)c1.CCCCOCCCC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(COC)cc2)c1
InChIInChI=1S/C36H46O17S.C35H43BrO16S/c1-7-8-17-45-18-9-10-29(41)27-13-16-30(31(19-27)53-54(42,43)52-28-14-11-26(12-15-28)20-44-6)50-36-35(49-25(5)40)34(48-24(4)39)33(47-23(3)38)32(51-36)21-46-22(2)37;1-6-7-16-44-17-8-9-28(41)26-12-15-29(30(18-26)52-53(42,43)51-27-13-10-25(19-36)11-14-27)49-35-34(48-24(5)40)33(47-23(4)39)32(46-22(3)38)31(50-35)20-45-21(2)37/h11-16,19,32-36H,7-10,17-18,20-21H2,1-6H3;10-15,18,31-35H,6-9,16-17,19-20H2,1-5H3/t32-,33+,34+,35-,36?;31-,32+,33+,34-,35?/m11/s1
InChIKeyZDHGKOWQNDHYGW-SODHTZBVSA-N
XLogP8.30
TPSA414.35 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds41
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.50
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
CID 165100053
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 165001445
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91524165
[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
CID 163944856
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711765
[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate
CID 21045300
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate (CID 162088549) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate is CCCCOCCCC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(CBr)cc2)c1.CCCCOCCCC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(COC)cc2)c1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZDHGKOWQNDHYGW-SODHTZBVSA-N. The full InChI is InChI=1S/C36H46O17S.C35H43BrO16S/c1-7-8-17-45-18-9-10-29(41)27-13-16-30(31(19-27)53-54(42,43)52-28-14-11-26(12-15-28)20-44-6)50-36-35(49-25(5)40)34(48-24(4)39)33(47-23(3)38)32(51-36)21-46-22(2)37;1-6-7-16-44-17-8-9-28(41)26-12-15-29(30(18-26)52-53(42,43)51-27-13-10-25(19-36)11-14-27)49-35-34(48-24(5)40)33(47-23(4)39)32(46-22(3)38)31(50-35)20-45-21(2)37/h11-16,19,32-36H,7-10,17-18,20-21H2,1-6H3;10-15,18,31-35H,6-9,16-17,19-20H2,1-5H3/t32-,33+,34+,35-,36?;31-,32+,33+,34-,35?/m11/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1614.50 g/mol, XLogP of 8.30, 41 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(4-butoxybutanoyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(4-butoxybutanoyl)-2-[4-(methoxymethyl)phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162088549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).