(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid

C29H44O17 — CID 118178270

IUPAC(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid
SMILESCCC(=O)OCC(C)(COC(=O)CC)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(C)(COC(=O)CC)COC(=O)CC)C(=O)OCCOC
InChIInChI=1S/C29H44O17/c1-8-18(30)41-14-28(5,15-42-19(31)9-2)26(37)45-22(24(34)35)23(25(36)40-13-12-39-7)46-27(38)29(6,16-43-20(32)10-3)17-44-21(33)11-4/h22-23H,8-17H2,1-7H3,(H,34,35)/t22-,23-/m1/s1
InChIKeyZEVYTANAHITKBJ-DHIUTWEWSA-N
MW664.65 g/mol
LogP0.91
Rot. Bonds22

About (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid

(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid (PubChem CID 118178270) has the molecular formula C29H44O17 and a molecular weight of 664.65 g/mol. Its IUPAC name is (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid
PubChem CID118178270
Molecular FormulaC29H44O17
Molecular Weight664.65 g/mol
Exact Mass664.26
IUPAC Name(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid
SMILESCCC(=O)OCC(C)(COC(=O)CC)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(C)(COC(=O)CC)COC(=O)CC)C(=O)OCCOC
InChIInChI=1S/C29H44O17/c1-8-18(30)41-14-28(5,15-42-19(31)9-2)26(37)45-22(24(34)35)23(25(36)40-13-12-39-7)46-27(38)29(6,16-43-20(32)10-3)17-44-21(33)11-4/h22-23H,8-17H2,1-7H3,(H,34,35)/t22-,23-/m1/s1
InChIKeyZEVYTANAHITKBJ-DHIUTWEWSA-N
XLogP0.91
TPSA230.63 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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

(2R,3R)-4-(2-methoxyethoxy)-2-[2-methyl-5-oxo-2-(propanoyloxymethyl)heptanoyl]oxy-3-[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy-4-oxobutanoic acid
CID 118178277
2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
CID 146161185
bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
CID 91127722
bis(3-ethoxy-2-(ethoxymethyl)-2-methylpropanoic acid);2-[3-[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxy-2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylbutanoate;2-[2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(ethoxymethyl)-3-methoxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethyl 2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylbutanoate;2-propanoyloxyethyl propanoate
CID 91415952
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate
CID 58435468
2-ethoxyethyl propanoate;2-methoxyethyl propanoate
CID 87828921
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
2-(2-methoxyethoxy)ethyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 118000170
2,2,2-triaminoethyl propanoate
CID 163440168
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
CID 15564984

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid (CID 118178270) is (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid is CCC(=O)OCC(C)(COC(=O)CC)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(C)(COC(=O)CC)COC(=O)CC)C(=O)OCCOC.
What is the InChIKey of (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid?
The InChIKey is ZEVYTANAHITKBJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H44O17/c1-8-18(30)41-14-28(5,15-42-19(31)9-2)26(37)45-22(24(34)35)23(25(36)40-13-12-39-7)46-27(38)29(6,16-43-20(32)10-3)17-44-21(33)11-4/h22-23H,8-17H2,1-7H3,(H,34,35)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid?
(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid has a molecular weight of 664.65 g/mol, XLogP of 0.91, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 118178270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).