5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one

C15H16O6S2 — CID 142707756

IUPAC5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one
SMILESCC(CSCc1cc(=O)c(O)co1)SCc1cc(=O)c(O)co1
InChIInChI=1S/C15H16O6S2/c1-9(23-8-11-3-13(17)15(19)5-21-11)6-22-7-10-2-12(16)14(18)4-20-10/h2-5,9,18-19H,6-8H2,1H3
InChIKeyPFGAJUVGZKXOGQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.56
Rot. Bonds7

About 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one

5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one (PubChem CID 142707756) has the molecular formula C15H16O6S2 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one
PubChem CID142707756
Molecular FormulaC15H16O6S2
Molecular Weight356.42 g/mol
Exact Mass356.04
IUPAC Name5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one
SMILESCC(CSCc1cc(=O)c(O)co1)SCc1cc(=O)c(O)co1
InChIInChI=1S/C15H16O6S2/c1-9(23-8-11-3-13(17)15(19)5-21-11)6-22-7-10-2-12(16)14(18)4-20-10/h2-5,9,18-19H,6-8H2,1H3
InChIKeyPFGAJUVGZKXOGQ-UHFFFAOYSA-N
XLogP2.56
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one (CID 142707756) is 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one is CC(CSCc1cc(=O)c(O)co1)SCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one?
The InChIKey is PFGAJUVGZKXOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S2/c1-9(23-8-11-3-13(17)15(19)5-21-11)6-22-7-10-2-12(16)14(18)4-20-10/h2-5,9,18-19H,6-8H2,1H3.
What are the key properties of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one?
5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one has a molecular weight of 356.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one is sourced from PubChem (CID 142707756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).