[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate

C55H84O29Si — CID 46175323

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate
SMILESC=C(C)OC[C@H]1O[C@@H](O[Si](CCCCCCCCCCCC)(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H84O29Si/c1-15-16-17-18-19-20-21-22-23-24-25-85(82-53-50(76-38(12)64)47(73-35(9)61)44(70-32(6)58)41(79-53)26-67-29(2)3,83-54-51(77-39(13)65)48(74-36(10)62)45(71-33(7)59)42(80-54)27-68-30(4)56)84-55-52(78-40(14)66)49(75-37(11)63)46(72-34(8)60)43(81-55)28-69-31(5)57/h41-55H,2,15-28H2,1,3-14H3/t41-,42-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m1/s1
InChIKeyHMCLDMPNPAYXPC-VMGHCMLUSA-N
MW1237.33 g/mol
LogP4.13
Rot. Bonds33

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate (PubChem CID 46175323) has the molecular formula C55H84O29Si and a molecular weight of 1237.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate
PubChem CID46175323
Molecular FormulaC55H84O29Si
Molecular Weight1237.33 g/mol
Exact Mass1236.49
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate
SMILESC=C(C)OC[C@H]1O[C@@H](O[Si](CCCCCCCCCCCC)(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H84O29Si/c1-15-16-17-18-19-20-21-22-23-24-25-85(82-53-50(76-38(12)64)47(73-35(9)61)44(70-32(6)58)41(79-53)26-67-29(2)3,83-54-51(77-39(13)65)48(74-36(10)62)45(71-33(7)59)42(80-54)27-68-30(4)56)84-55-52(78-40(14)66)49(75-37(11)63)46(72-34(8)60)43(81-55)28-69-31(5)57/h41-55H,2,15-28H2,1,3-14H3/t41-,42-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m1/s1
InChIKeyHMCLDMPNPAYXPC-VMGHCMLUSA-N
XLogP4.13
TPSA353.91 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]silyl]oxyoxan-2-yl]methyl acetate
CID 101002984
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[dodecyl(dimethyl)silyl]ethoxy]oxan-2-yl]methyl acetate
CID 10817430
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate (CID 46175323) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate is C=C(C)OC[C@H]1O[C@@H](O[Si](CCCCCCCCCCCC)(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HMCLDMPNPAYXPC-VMGHCMLUSA-N. The full InChI is InChI=1S/C55H84O29Si/c1-15-16-17-18-19-20-21-22-23-24-25-85(82-53-50(76-38(12)64)47(73-35(9)61)44(70-32(6)58)41(79-53)26-67-29(2)3,83-54-51(77-39(13)65)48(74-36(10)62)45(71-33(7)59)42(80-54)27-68-30(4)56)84-55-52(78-40(14)66)49(75-37(11)63)46(72-34(8)60)43(81-55)28-69-31(5)57/h41-55H,2,15-28H2,1,3-14H3/t41-,42-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1237.33 g/mol, XLogP of 4.13, 33 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(prop-1-en-2-yloxymethyl)oxan-2-yl]oxysilyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46175323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).