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

C15H26O9S — CID 59753272

IUPAC2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCSCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C15H26O9S/c1-7(6-25-2)9(17)3-8-10(18)4-15(23,14(21)22)24-13(8)12(20)11(19)5-16/h7-8,10-13,16,18-20,23H,3-6H2,1-2H3,(H,21,22)
InChIKeyVTOBACKZSRWOIB-UHFFFAOYSA-N
MW382.43 g/mol
LogP-1.80
Rot. Bonds9

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

2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59753272) has the molecular formula C15H26O9S and a molecular weight of 382.43 g/mol. Its IUPAC name is 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID59753272
Molecular FormulaC15H26O9S
Molecular Weight382.43 g/mol
Exact Mass382.13
IUPAC Name2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCSCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C15H26O9S/c1-7(6-25-2)9(17)3-8-10(18)4-15(23,14(21)22)24-13(8)12(20)11(19)5-16/h7-8,10-13,16,18-20,23H,3-6H2,1-2H3,(H,21,22)
InChIKeyVTOBACKZSRWOIB-UHFFFAOYSA-N
XLogP-1.80
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59753272) is 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CSCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is VTOBACKZSRWOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O9S/c1-7(6-25-2)9(17)3-8-10(18)4-15(23,14(21)22)24-13(8)12(20)11(19)5-16/h7-8,10-13,16,18-20,23H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 382.43 g/mol, XLogP of -1.80, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-(3-methyl-4-methylsulfanyl-2-oxobutyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59753272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).