[(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

C54H82O30Si — CID 101002984

IUPAC[(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
SMILESCCCCCCCCCCCC[Si](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C54H82O30Si/c1-14-15-16-17-18-19-20-21-22-23-24-85(82-52-49(76-37(11)64)46(73-34(8)61)43(70-31(5)58)40(79-52)25-67-28(2)55,83-53-50(77-38(12)65)47(74-35(9)62)44(71-32(6)59)41(80-53)26-68-29(3)56)84-54-51(78-39(13)66)48(75-36(10)63)45(72-33(7)60)42(81-54)27-69-30(4)57/h40-54H,14-27H2,1-13H3/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,53+,54+/m1/s1
InChIKeyPTHPQKYUMKLMKR-YPCDQDFJSA-N
MW1239.31 g/mol
LogP3.15
Rot. Bonds32

About [(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

[(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 (PubChem CID 101002984) has the molecular formula C54H82O30Si and a molecular weight of 1239.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101002984
Molecular FormulaC54H82O30Si
Molecular Weight1239.31 g/mol
Exact Mass1238.47
IUPAC Name[(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
SMILESCCCCCCCCCCCC[Si](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C54H82O30Si/c1-14-15-16-17-18-19-20-21-22-23-24-85(82-52-49(76-37(11)64)46(73-34(8)61)43(70-31(5)58)40(79-52)25-67-28(2)55,83-53-50(77-38(12)65)47(74-35(9)62)44(71-32(6)59)41(80-53)26-68-29(3)56)84-54-51(78-39(13)66)48(75-36(10)63)45(72-33(7)60)42(81-54)27-69-30(4)57/h40-54H,14-27H2,1-13H3/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,53+,54+/m1/s1
InChIKeyPTHPQKYUMKLMKR-YPCDQDFJSA-N
XLogP3.15
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]silyl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[(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,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(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
[(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-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]silyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCC[Si](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@@H]1O[C@H](COC(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-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]silyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is PTHPQKYUMKLMKR-YPCDQDFJSA-N. The full InChI is InChI=1S/C54H82O30Si/c1-14-15-16-17-18-19-20-21-22-23-24-85(82-52-49(76-37(11)64)46(73-34(8)61)43(70-31(5)58)40(79-52)25-67-28(2)55,83-53-50(77-38(12)65)47(74-35(9)62)44(71-32(6)59)41(80-53)26-68-29(3)56)84-54-51(78-39(13)66)48(75-36(10)63)45(72-33(7)60)42(81-54)27-69-30(4)57/h40-54H,14-27H2,1-13H3/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,53+,54+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1239.31 g/mol, XLogP of 3.15, 32 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101002984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).