3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one

C25H36O8S2 — CID 18752784

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

3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one (PubChem CID 18752784) has the molecular formula C25H36O8S2 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one.

Molecular Properties

• Compound Name: 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one
• PubChem CID: 18752784
• Molecular Formula: C25H36O8S2
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one
• SMILES: CC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
• InChI: InChI=1S/C25H36O8S2/c1-24(2,18-14-32-16-20(26)22(18)28)8-5-10-34(30)12-7-13-35(31)11-6-9-25(3,4)19-15-33-17-21(27)23(19)29/h14-17,26-27H,5-13H2,1-4H3
• InChIKey: SYRGEPATWUNYSU-UHFFFAOYSA-N
• XLogP: 3.71
• 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	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one (CID 18752784) is 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one.

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

The canonical SMILES for 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one is CC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.

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

The InChIKey is SYRGEPATWUNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8S2/c1-24(2,18-14-32-16-20(26)22(18)28)8-5-10-34(30)12-7-13-35(31)11-6-9-25(3,4)19-15-33-17-21(27)23(19)29/h14-17,26-27H,5-13H2,1-4H3.

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

3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one has a molecular weight of 528.69 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one is sourced from PubChem (CID 18752784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).