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

C18H32O9S — CID 59753289

IUPAC4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCSCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C18H32O9S/c1-9(2)26-18(17(24)25)6-13(21)11(5-12(20)10(3)8-28-4)16(27-18)15(23)14(22)7-19/h9-11,13-16,19,21-23H,5-8H2,1-4H3,(H,24,25)
InChIKeyDKOAXPKNWSNILP-UHFFFAOYSA-N
MW424.51 g/mol
LogP-0.37
Rot. Bonds11

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

4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59753289) has the molecular formula C18H32O9S and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID59753289
Molecular FormulaC18H32O9S
Molecular Weight424.51 g/mol
Exact Mass424.18
IUPAC Name4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCSCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C18H32O9S/c1-9(2)26-18(17(24)25)6-13(21)11(5-12(20)10(3)8-28-4)16(27-18)15(23)14(22)7-19/h9-11,13-16,19,21-23H,5-8H2,1-4H3,(H,24,25)
InChIKeyDKOAXPKNWSNILP-UHFFFAOYSA-N
XLogP-0.37
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59753289) is 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CSCC(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-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is DKOAXPKNWSNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O9S/c1-9(2)26-18(17(24)25)6-13(21)11(5-12(20)10(3)8-28-4)16(27-18)15(23)14(22)7-19/h9-11,13-16,19,21-23H,5-8H2,1-4H3,(H,24,25).
What are the key properties of 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 424.51 g/mol, XLogP of -0.37, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59753289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).