[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate

C36H51BrO22 — CID 58680353

IUPAC[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(CBr)[C@H](C)[C@H](OC(C)=O)C3OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C36H51BrO22/c1-14-23(11-37)55-35(31(52-20(7)43)26(14)49-17(4)40)58-28-25(13-48-16(3)39)57-36(33(54-22(9)45)30(28)51-19(6)42)59-27-24(12-47-15(2)38)56-34(46-10)32(53-21(8)44)29(27)50-18(5)41/h14,23-36H,11-13H2,1-10H3/t14-,23?,24?,25?,26-,27-,28-,29-,30-,31?,32?,33?,34+,35-,36-/m0/s1
InChIKeyIAWXTQILSGVAQB-FMARDJPMSA-N
MW915.69 g/mol
LogP0.33
Rot. Bonds16

About [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate

[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 58680353) has the molecular formula C36H51BrO22 and a molecular weight of 915.69 g/mol. Its IUPAC name is [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID58680353
Molecular FormulaC36H51BrO22
Molecular Weight915.69 g/mol
Exact Mass914.21
IUPAC Name[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(CBr)[C@H](C)[C@H](OC(C)=O)C3OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C36H51BrO22/c1-14-23(11-37)55-35(31(52-20(7)43)26(14)49-17(4)40)58-28-25(13-48-16(3)39)57-36(33(54-22(9)45)30(28)51-19(6)42)59-27-24(12-47-15(2)38)56-34(46-10)32(53-21(8)44)29(27)50-18(5)41/h14,23-36H,11-13H2,1-10H3/t14-,23?,24?,25?,26-,27-,28-,29-,30-,31?,32?,33?,34+,35-,36-/m0/s1
InChIKeyIAWXTQILSGVAQB-FMARDJPMSA-N
XLogP0.33
TPSA265.78 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.69
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101153463
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate (CID 58680353) is [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(CBr)[C@H](C)[C@H](OC(C)=O)C3OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is IAWXTQILSGVAQB-FMARDJPMSA-N. The full InChI is InChI=1S/C36H51BrO22/c1-14-23(11-37)55-35(31(52-20(7)43)26(14)49-17(4)40)58-28-25(13-48-16(3)39)57-36(33(54-22(9)45)30(28)51-19(6)42)59-27-24(12-47-15(2)38)56-34(46-10)32(53-21(8)44)29(27)50-18(5)41/h14,23-36H,11-13H2,1-10H3/t14-,23?,24?,25?,26-,27-,28-,29-,30-,31?,32?,33?,34+,35-,36-/m0/s1.
What are the key properties of [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 915.69 g/mol, XLogP of 0.33, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58680353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).