4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one

C20H18O6S2 — CID 54736792

IUPAC4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(SCc2ccc(CSc3c(O)cc(C)oc3=O)cc2)c(=O)o1
InChIInChI=1S/C20H18O6S2/c1-11-7-15(21)17(19(23)25-11)27-9-13-3-5-14(6-4-13)10-28-18-16(22)8-12(2)26-20(18)24/h3-8,21-22H,9-10H2,1-2H3
InChIKeyVVSFVTFHZYUIRB-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.21
Rot. Bonds6

About 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one

4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one (PubChem CID 54736792) has the molecular formula C20H18O6S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one
PubChem CID54736792
Molecular FormulaC20H18O6S2
Molecular Weight418.49 g/mol
Exact Mass418.05
IUPAC Name4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(SCc2ccc(CSc3c(O)cc(C)oc3=O)cc2)c(=O)o1
InChIInChI=1S/C20H18O6S2/c1-11-7-15(21)17(19(23)25-11)27-9-13-3-5-14(6-4-13)10-28-18-16(22)8-12(2)26-20(18)24/h3-8,21-22H,9-10H2,1-2H3
InChIKeyVVSFVTFHZYUIRB-UHFFFAOYSA-N
XLogP4.21
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one (CID 54736792) is 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one is Cc1cc(O)c(SCc2ccc(CSc3c(O)cc(C)oc3=O)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one?
The InChIKey is VVSFVTFHZYUIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S2/c1-11-7-15(21)17(19(23)25-11)27-9-13-3-5-14(6-4-13)10-28-18-16(22)8-12(2)26-20(18)24/h3-8,21-22H,9-10H2,1-2H3.
What are the key properties of 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one?
4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one has a molecular weight of 418.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one is sourced from PubChem (CID 54736792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).