[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate

C26H44O10 — CID 162978372

IUPAC[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C26H44O10/c1-8-9-10-11-12-13-14-31-26-23(33-19(7)28)22(36-25(30)17(4)5)21(35-24(29)16(2)3)20(34-26)15-32-18(6)27/h16-17,20-23,26H,8-15H2,1-7H3/t20-,21-,22+,23-,26-/m1/s1
InChIKeyPSCONMQJGRBKNB-MYIDKPJBSA-N
MW516.63 g/mol
LogP3.72
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate (PubChem CID 162978372) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate
PubChem CID162978372
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C26H44O10/c1-8-9-10-11-12-13-14-31-26-23(33-19(7)28)22(36-25(30)17(4)5)21(35-24(29)16(2)3)20(34-26)15-32-18(6)27/h16-17,20-23,26H,8-15H2,1-7H3/t20-,21-,22+,23-,26-/m1/s1
InChIKeyPSCONMQJGRBKNB-MYIDKPJBSA-N
XLogP3.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.72
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'}

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Related Compounds

Sucrose Acetate Isobutyrate
CID 31339
beta-D-Glucose pentaacetate
CID 2724702
alpha-D-glucose pentaacetate
CID 2723636
alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
beta-D-Galactose pentaacetate
CID 94752
Sucrose diacetate hexaisobutyrate
CID 2735139
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, diacetate hexakis(2-methylpropanoate)
CID 22061885
alpha-D-Mannose pentaacetate
CID 11741089
[(2R,3R,4S,5S)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 44588002
beta-D-Galactopyranose pentaacetate
CID 79064
(4,5,6-Triacetyloxy-2-methyloxan-3-yl) acetate
CID 273721
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
CID 2728821

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate (CID 162978372) is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate is CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate?
The InChIKey is PSCONMQJGRBKNB-MYIDKPJBSA-N. The full InChI is InChI=1S/C26H44O10/c1-8-9-10-11-12-13-14-31-26-23(33-19(7)28)22(36-25(30)17(4)5)21(35-24(29)16(2)3)20(34-26)15-32-18(6)27/h16-17,20-23,26H,8-15H2,1-7H3/t20-,21-,22+,23-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate?
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate has a molecular weight of 516.63 g/mol, XLogP of 3.72, 15 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-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 162978372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).