[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate

C59H74O30Si — CID 100953673

IUPAC[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C#CC#C[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C#C[Si](C)(C)C)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C59H74O30Si/c1-17-40-44(24-72-28(2)60)86-58(56(82-38(12)70)48(40)76-32(6)64)88-52-46(26-74-30(4)62)84-42(50(78-34(8)66)54(52)80-36(10)68)21-19-18-20-41-45(25-73-29(3)61)87-59(57(83-39(13)71)49(41)77-33(7)65)89-53-47(27-75-31(5)63)85-43(22-23-90(14,15)16)51(79-35(9)67)55(53)81-37(11)69/h1,40-59H,24-27H2,2-16H3/t40-,41-,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+/m1/s1
InChIKeyKBTXSZMKDWCAMT-OFTBUNQJSA-N
MW1291.30 g/mol
LogP0.20
Rot. Bonds20

About [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate (PubChem CID 100953673) has the molecular formula C59H74O30Si and a molecular weight of 1291.30 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate
PubChem CID100953673
Molecular FormulaC59H74O30Si
Molecular Weight1291.30 g/mol
Exact Mass1290.40
IUPAC Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C#CC#C[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C#C[Si](C)(C)C)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C59H74O30Si/c1-17-40-44(24-72-28(2)60)86-58(56(82-38(12)70)48(40)76-32(6)64)88-52-46(26-74-30(4)62)84-42(50(78-34(8)66)54(52)80-36(10)68)21-19-18-20-41-45(25-73-29(3)61)87-59(57(83-39(13)71)49(41)77-33(7)65)89-53-47(27-75-31(5)63)85-43(22-23-90(14,15)16)51(79-35(9)67)55(53)81-37(11)69/h1,40-59H,24-27H2,2-16H3/t40-,41-,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+/m1/s1
InChIKeyKBTXSZMKDWCAMT-OFTBUNQJSA-N
XLogP0.20
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.30
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate (CID 100953673) is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate is C#C[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C#CC#C[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C#C[Si](C)(C)C)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate?
The InChIKey is KBTXSZMKDWCAMT-OFTBUNQJSA-N. The full InChI is InChI=1S/C59H74O30Si/c1-17-40-44(24-72-28(2)60)86-58(56(82-38(12)70)48(40)76-32(6)64)88-52-46(26-74-30(4)62)84-42(50(78-34(8)66)54(52)80-36(10)68)21-19-18-20-41-45(25-73-29(3)61)87-59(57(83-39(13)71)49(41)77-33(7)65)89-53-47(27-75-31(5)63)85-43(22-23-90(14,15)16)51(79-35(9)67)55(53)81-37(11)69/h1,40-59H,24-27H2,2-16H3/t40-,41-,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate has a molecular weight of 1291.30 g/mol, XLogP of 0.20, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]oxyoxan-3-yl]buta-1,3-diynyl]oxan-3-yl]oxy-3-ethynyloxan-2-yl]methyl acetate is sourced from PubChem (CID 100953673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).