[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate

C28H48O10 — CID 162988109

IUPAC[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@H]1OC(C)=O
InChIInChI=1S/C28H48O10/c1-8-11-12-13-14-15-16-33-28-25(35-21(7)30)24(38-27(32)19(5)10-3)23(37-26(31)18(4)9-2)22(36-28)17-34-20(6)29/h18-19,22-25,28H,8-17H2,1-7H3/t18-,19-,22-,23-,24+,25-,28-/m1/s1
InChIKeyJQZJQFWBPIOHOB-IPHSUNGOSA-N
MW544.68 g/mol
LogP4.50
Rot. Bonds17

About [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate (PubChem CID 162988109) has the molecular formula C28H48O10 and a molecular weight of 544.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
PubChem CID162988109
Molecular FormulaC28H48O10
Molecular Weight544.68 g/mol
Exact Mass544.32
IUPAC Name[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@H]1OC(C)=O
InChIInChI=1S/C28H48O10/c1-8-11-12-13-14-15-16-33-28-25(35-21(7)30)24(38-27(32)19(5)10-3)23(37-26(31)18(4)9-2)22(36-28)17-34-20(6)29/h18-19,22-25,28H,8-17H2,1-7H3/t18-,19-,22-,23-,24+,25-,28-/m1/s1
InChIKeyJQZJQFWBPIOHOB-IPHSUNGOSA-N
XLogP4.50
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

Sucrose Acetate Isobutyrate
CID 31339
Sucrose diacetate hexaisobutyrate
CID 2735139
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, diacetate hexakis(2-methylpropanoate)
CID 22061885
[(2R,3R,4S,5S)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 44588002
alpha-D-Galactopyranose, pentabutanoate
CID 3079328
[(3S,4S,5R,6R)-4,5-di(dodecanoyloxy)-6-methoxyoxan-3-yl] dodecanoate
CID 16091492
[(3S,4S,5R,6S)-4,5-di(dodecanoyloxy)-6-methoxyoxan-3-yl] dodecanoate
CID 16091493
[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
CID 70681490
isovaleryl(-3)Rha2Ac4Ac(a1-3)[hexanoyl(-4)]Rha(a)-O-octyl
CID 122180953
[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 127025857
D-Glucopyranose, 1,2,3,4,6-pentakis(3-methylbutanoate)
CID 21119020
[5-Hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
CID 73240851

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate (CID 162988109) is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate is CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate?
The InChIKey is JQZJQFWBPIOHOB-IPHSUNGOSA-N. The full InChI is InChI=1S/C28H48O10/c1-8-11-12-13-14-15-16-33-28-25(35-21(7)30)24(38-27(32)19(5)10-3)23(37-26(31)18(4)9-2)22(36-28)17-34-20(6)29/h18-19,22-25,28H,8-17H2,1-7H3/t18-,19-,22-,23-,24+,25-,28-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate?
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate has a molecular weight of 544.68 g/mol, XLogP of 4.50, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162988109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).