[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate

C45H52O23 — CID 72707757

IUPAC[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H52O23/c1-21-33(65-41(53)29-15-11-9-12-16-29)36(66-42(54)30-17-13-10-14-18-30)40(68-43-38(61-26(6)50)35(60-25(5)49)31(20-56-43)58-23(3)47)44(57-21)67-37-34(59-24(4)48)32(19-55-22(2)46)64-45(63-28(8)52)39(37)62-27(7)51/h9-18,21,31-40,43-45H,19-20H2,1-8H3/t21-,31-,32+,33-,34+,35-,36+,37-,38+,39+,40+,43-,44-,45?/m0/s1
InChIKeyVJWDLDBWQQEAAK-KFXQBBJGSA-N
MW960.89 g/mol
LogP1.82
Rot. Bonds16

About [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 72707757) has the molecular formula C45H52O23 and a molecular weight of 960.89 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
PubChem CID72707757
Molecular FormulaC45H52O23
Molecular Weight960.89 g/mol
Exact Mass960.29
IUPAC Name[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H52O23/c1-21-33(65-41(53)29-15-11-9-12-16-29)36(66-42(54)30-17-13-10-14-18-30)40(68-43-38(61-26(6)50)35(60-25(5)49)31(20-56-43)58-23(3)47)44(57-21)67-37-34(59-24(4)48)32(19-55-22(2)46)64-45(63-28(8)52)39(37)62-27(7)51/h9-18,21,31-40,43-45H,19-20H2,1-8H3/t21-,31-,32+,33-,34+,35-,36+,37-,38+,39+,40+,43-,44-,45?/m0/s1
InChIKeyVJWDLDBWQQEAAK-KFXQBBJGSA-N
XLogP1.82
TPSA282.85 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.89
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707758
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 10877024
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 10653886
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-4-acetyloxy-5-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-[(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 102592746
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-methyloxan-2-yl]oxy-3,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 10772324
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate (CID 72707757) is [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?
The InChIKey is VJWDLDBWQQEAAK-KFXQBBJGSA-N. The full InChI is InChI=1S/C45H52O23/c1-21-33(65-41(53)29-15-11-9-12-16-29)36(66-42(54)30-17-13-10-14-18-30)40(68-43-38(61-26(6)50)35(60-25(5)49)31(20-56-43)58-23(3)47)44(57-21)67-37-34(59-24(4)48)32(19-55-22(2)46)64-45(63-28(8)52)39(37)62-27(7)51/h9-18,21,31-40,43-45H,19-20H2,1-8H3/t21-,31-,32+,33-,34+,35-,36+,37-,38+,39+,40+,43-,44-,45?/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 960.89 g/mol, XLogP of 1.82, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 72707757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).