2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C31H58O17S — CID 59745476

IUPAC2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCSCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C31H58O17S/c1-23(25(33)19-24-26(34)20-31(39,30(37)38)48-29(24)28(36)27(35)21-32)22-49-18-17-47-16-15-46-14-13-45-12-11-44-10-9-43-8-7-42-6-5-41-4-3-40-2/h23-24,26-29,32,34-36,39H,3-22H2,1-2H3,(H,37,38)
InChIKeyFYTRUUXJHBPMDY-UHFFFAOYSA-N
MW734.85 g/mol
LogP-1.67
Rot. Bonds33

About 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59745476) has the molecular formula C31H58O17S and a molecular weight of 734.85 g/mol. Its IUPAC name is 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID59745476
Molecular FormulaC31H58O17S
Molecular Weight734.85 g/mol
Exact Mass734.34
IUPAC Name2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCSCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C31H58O17S/c1-23(25(33)19-24-26(34)20-31(39,30(37)38)48-29(24)28(36)27(35)21-32)22-49-18-17-47-16-15-46-14-13-45-12-11-44-10-9-43-8-7-42-6-5-41-4-3-40-2/h23-24,26-29,32,34-36,39H,3-22H2,1-2H3,(H,37,38)
InChIKeyFYTRUUXJHBPMDY-UHFFFAOYSA-N
XLogP-1.67
TPSA238.59 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59745476) is 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOCCSCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is FYTRUUXJHBPMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O17S/c1-23(25(33)19-24-26(34)20-31(39,30(37)38)48-29(24)28(36)27(35)21-32)22-49-18-17-47-16-15-46-14-13-45-12-11-44-10-9-43-8-7-42-6-5-41-4-3-40-2/h23-24,26-29,32,34-36,39H,3-22H2,1-2H3,(H,37,38).
What are the key properties of 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 734.85 g/mol, XLogP of -1.67, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59745476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).