[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C56H88O25 — CID 24748815

IUPAC[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](O[C@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C56H88O25/c1-26-33(70-27(2)57)36(71-28(3)58)39(72-29(4)59)42(69-26)77-37-35(78-47(63)53(12,13)14)32(25-68-46(62)52(9,10)11)75-44(40(37)80-49(65)55(18,19)20)76-34-31(24-67-45(61)51(6,7)8)74-43(73-30(5)60)41(81-50(66)56(21,22)23)38(34)79-48(64)54(15,16)17/h26,31-44H,24-25H2,1-23H3/t26-,31-,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+/m1/s1
InChIKeyFVEGPBHRIJVJND-FPQYEWPKSA-N
MW1161.29 g/mol
LogP5.32
Rot. Bonds16

About [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24748815) has the molecular formula C56H88O25 and a molecular weight of 1161.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID24748815
Molecular FormulaC56H88O25
Molecular Weight1161.29 g/mol
Exact Mass1160.56
IUPAC Name[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](O[C@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C56H88O25/c1-26-33(70-27(2)57)36(71-28(3)58)39(72-29(4)59)42(69-26)77-37-35(78-47(63)53(12,13)14)32(25-68-46(62)52(9,10)11)75-44(40(37)80-49(65)55(18,19)20)76-34-31(24-67-45(61)51(6,7)8)74-43(73-30(5)60)41(81-50(66)56(21,22)23)38(34)79-48(64)54(15,16)17/h26,31-44H,24-25H2,1-23H3/t26-,31-,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+/m1/s1
InChIKeyFVEGPBHRIJVJND-FPQYEWPKSA-N
XLogP5.32
TPSA309.15 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.29
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617
[(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-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24750433
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(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
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(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
[(3R,4S)-4,5,6-triacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70959983
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101147891

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 24748815) is [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](O[C@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FVEGPBHRIJVJND-FPQYEWPKSA-N. The full InChI is InChI=1S/C56H88O25/c1-26-33(70-27(2)57)36(71-28(3)58)39(72-29(4)59)42(69-26)77-37-35(78-47(63)53(12,13)14)32(25-68-46(62)52(9,10)11)75-44(40(37)80-49(65)55(18,19)20)76-34-31(24-67-45(61)51(6,7)8)74-43(73-30(5)60)41(81-50(66)56(21,22)23)38(34)79-48(64)54(15,16)17/h26,31-44H,24-25H2,1-23H3/t26-,31-,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1161.29 g/mol, XLogP of 5.32, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24748815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).