(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

C30H46O16 — CID 118178277

IUPAC(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
SMILESCCC(=O)CCC(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/C30H46O16/c1-8-19(31)12-13-29(5,16-42-20(32)9-2)27(38)45-23(25(35)36)24(26(37)41-15-14-40-7)46-28(39)30(6,17-43-21(33)10-3)18-44-22(34)11-4/h23-24H,8-18H2,1-7H3,(H,35,36)/t23-,24-,29?/m1/s1
InChIKeyZGPQTXQVUHYTHV-MAUFCEJDSA-N
MW662.68 g/mol
LogP1.72
Rot. Bonds23

About (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

(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 (PubChem CID 118178277) has the molecular formula C30H46O16 and a molecular weight of 662.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118178277
Molecular FormulaC30H46O16
Molecular Weight662.68 g/mol
Exact Mass662.28
IUPAC Name(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
SMILESCCC(=O)CCC(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/C30H46O16/c1-8-19(31)12-13-29(5,16-42-20(32)9-2)27(38)45-23(25(35)36)24(26(37)41-15-14-40-7)46-28(39)30(6,17-43-21(33)10-3)18-44-22(34)11-4/h23-24H,8-18H2,1-7H3,(H,35,36)/t23-,24-,29?/m1/s1
InChIKeyZGPQTXQVUHYTHV-MAUFCEJDSA-N
XLogP1.72
TPSA221.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid
CID 118178270
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
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
1,2-dimethoxyethane;pentan-3-one
CID 87877054
2-ethoxyethyl propanoate;2-methoxyethyl propanoate
CID 87828921
5-(2-methoxyethoxy)-2,2-dimethyl-5-oxopentanoic acid
CID 135339214
3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
CID 121403017
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)CCC(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-[2-methyl-5-oxo-2-(propanoyloxymethyl)heptanoyl]oxy-3-[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy-4-oxobutanoic acid?
The InChIKey is ZGPQTXQVUHYTHV-MAUFCEJDSA-N. The full InChI is InChI=1S/C30H46O16/c1-8-19(31)12-13-29(5,16-42-20(32)9-2)27(38)45-23(25(35)36)24(26(37)41-15-14-40-7)46-28(39)30(6,17-43-21(33)10-3)18-44-22(34)11-4/h23-24H,8-18H2,1-7H3,(H,35,36)/t23-,24-,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.68 g/mol, XLogP of 1.72, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118178277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).