2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate

C51H90O21 — CID 11007627

IUPAC2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate
SMILESCCCCCCCCCCCCCCCCOCC(COCCOCCOCCOC(C)=O)(COCCOCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)COC(C)=O
InChIInChI=1S/C51H90O21/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-62-36-51(39-68-42(4)54,37-63-29-27-58-23-25-60-31-33-65-40(2)52)38-64-30-28-59-24-26-61-32-34-66-50-49(71-45(7)57)48(70-44(6)56)47(69-43(5)55)46(72-50)35-67-41(3)53/h46-50H,8-39H2,1-7H3/t46-,47-,48+,49+,50+,51?/m1/s1
InChIKeyUNBWXRMMUSBNLD-DWLAFXNISA-N
MW1039.26 g/mol
LogP5.80
Rot. Bonds47

About 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate

2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate (PubChem CID 11007627) has the molecular formula C51H90O21 and a molecular weight of 1039.26 g/mol. Its IUPAC name is 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate
PubChem CID11007627
Molecular FormulaC51H90O21
Molecular Weight1039.26 g/mol
Exact Mass1038.60
IUPAC Name2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate
SMILESCCCCCCCCCCCCCCCCOCC(COCCOCCOCCOC(C)=O)(COCCOCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)COC(C)=O
InChIInChI=1S/C51H90O21/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-62-36-51(39-68-42(4)54,37-63-29-27-58-23-25-60-31-33-65-40(2)52)38-64-30-28-59-24-26-61-32-34-66-50-49(71-45(7)57)48(70-44(6)56)47(69-43(5)55)46(72-50)35-67-41(3)53/h46-50H,8-39H2,1-7H3/t46-,47-,48+,49+,50+,51?/m1/s1
InChIKeyUNBWXRMMUSBNLD-DWLAFXNISA-N
XLogP5.80
TPSA240.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds47
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.26
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 11007411
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(hexadecoxymethyl)-2-(hydroxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 10986071
[(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
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70521523
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[dodecyl(dimethyl)silyl]ethoxy]oxan-2-yl]methyl acetate
CID 10817430
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 170905630

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate?
The IUPAC name of 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate (CID 11007627) is 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate is CCCCCCCCCCCCCCCCOCC(COCCOCCOCCOC(C)=O)(COCCOCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)COC(C)=O.
What is the InChIKey of 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate?
The InChIKey is UNBWXRMMUSBNLD-DWLAFXNISA-N. The full InChI is InChI=1S/C51H90O21/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-62-36-51(39-68-42(4)54,37-63-29-27-58-23-25-60-31-33-65-40(2)52)38-64-30-28-59-24-26-61-32-34-66-50-49(71-45(7)57)48(70-44(6)56)47(69-43(5)55)46(72-50)35-67-41(3)53/h46-50H,8-39H2,1-7H3/t46-,47-,48+,49+,50+,51?/m1/s1.
What are the key properties of 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate?
2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate has a molecular weight of 1039.26 g/mol, XLogP of 5.80, 47 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate is sourced from PubChem (CID 11007627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).