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

C25H36O8S2 — CID 18752764

IUPAC5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one
SMILESCC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C25H36O8S2/c1-24(2,22-14-18(26)20(28)16-32-22)8-5-10-34(30)12-7-13-35(31)11-6-9-25(3,4)23-15-19(27)21(29)17-33-23/h14-17,28-29H,5-13H2,1-4H3
InChIKeyADDAOCQUUQTRMO-UHFFFAOYSA-N
MW528.69 g/mol
LogP3.71
Rot. Bonds14

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

5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one (PubChem CID 18752764) has the molecular formula C25H36O8S2 and a molecular weight of 528.69 g/mol. Its IUPAC name is 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one
PubChem CID18752764
Molecular FormulaC25H36O8S2
Molecular Weight528.69 g/mol
Exact Mass528.19
IUPAC Name5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one
SMILESCC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C25H36O8S2/c1-24(2,22-14-18(26)20(28)16-32-22)8-5-10-34(30)12-7-13-35(31)11-6-9-25(3,4)23-15-19(27)21(29)17-33-23/h14-17,28-29H,5-13H2,1-4H3
InChIKeyADDAOCQUUQTRMO-UHFFFAOYSA-N
XLogP3.71
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one (CID 18752764) is 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one is CC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one?
The InChIKey is ADDAOCQUUQTRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8S2/c1-24(2,22-14-18(26)20(28)16-32-22)8-5-10-34(30)12-7-13-35(31)11-6-9-25(3,4)23-15-19(27)21(29)17-33-23/h14-17,28-29H,5-13H2,1-4H3.
What are the key properties of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one?
5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-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 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one is sourced from PubChem (CID 18752764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).