4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C20H36O10S — CID 59745475

IUPAC4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCOCCSCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C20H36O10S/c1-11(2)29-20(19(26)27)8-15(23)13(18(30-20)17(25)16(24)9-21)7-14(22)12(3)10-31-6-5-28-4/h11-13,15-18,21,23-25H,5-10H2,1-4H3,(H,26,27)
InChIKeyUIICPOKTGYIWHI-UHFFFAOYSA-N
MW468.57 g/mol
LogP-0.35
Rot. Bonds14

About 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59745475) has the molecular formula C20H36O10S and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID59745475
Molecular FormulaC20H36O10S
Molecular Weight468.57 g/mol
Exact Mass468.20
IUPAC Name4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCOCCSCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C20H36O10S/c1-11(2)29-20(19(26)27)8-15(23)13(18(30-20)17(25)16(24)9-21)7-14(22)12(3)10-31-6-5-28-4/h11-13,15-18,21,23-25H,5-10H2,1-4H3,(H,26,27)
InChIKeyUIICPOKTGYIWHI-UHFFFAOYSA-N
XLogP-0.35
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59745475) is 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COCCSCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is UIICPOKTGYIWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O10S/c1-11(2)29-20(19(26)27)8-15(23)13(18(30-20)17(25)16(24)9-21)7-14(22)12(3)10-31-6-5-28-4/h11-13,15-18,21,23-25H,5-10H2,1-4H3,(H,26,27).
What are the key properties of 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 468.57 g/mol, XLogP of -0.35, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[4-(2-methoxyethylsulfanyl)-3-methyl-2-oxobutyl]-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59745475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).