5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one

C25H36O8S2 — CID 18752531

About 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one

5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one (PubChem CID 18752531) has the molecular formula C25H36O8S2 and a molecular weight of 528.69 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
• PubChem CID: 18752531
• Molecular Formula: C25H36O8S2
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.19
• IUPAC Name: 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
• SMILES: CC(C)(CCS(=O)CCCS(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
• InChI: InChI=1S/C25H36O8S2/c1-24(2,13-18-15-32-16-22(28)23(18)29)6-10-34(30)8-5-9-35(31)11-7-25(3,4)14-19-12-20(26)21(27)17-33-19/h12,15-17,27-28H,5-11,13-14H2,1-4H3
• InChIKey: IGXLUOAOMFRDAC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 135.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?

The IUPAC name of 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one (CID 18752531) is 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one.

What is the SMILES notation for 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?

The canonical SMILES for 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one is CC(C)(CCS(=O)CCCS(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1.

What is the InChIKey of 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?

The InChIKey is IGXLUOAOMFRDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8S2/c1-24(2,13-18-15-32-16-22(28)23(18)29)6-10-34(30)8-5-9-35(31)11-7-25(3,4)14-19-12-20(26)21(27)17-33-19/h12,15-17,27-28H,5-11,13-14H2,1-4H3.

What are the key properties of 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?

5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one has a molecular weight of 528.69 g/mol, XLogP of 3.51, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one is sourced from PubChem (CID 18752531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).