3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one

C23H32O8S2 — CID 18752550

IUPAC3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCS(=O)CCCS(=O)CCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C23H32O8S2/c1-22(2,16-12-30-14-18(24)20(16)26)6-10-32(28)8-5-9-33(29)11-7-23(3,4)17-13-31-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3
InChIKeyKDIMJCGPHYDAFY-UHFFFAOYSA-N
MW500.64 g/mol
LogP2.93
Rot. Bonds12

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

3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one (PubChem CID 18752550) has the molecular formula C23H32O8S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one
PubChem CID18752550
Molecular FormulaC23H32O8S2
Molecular Weight500.64 g/mol
Exact Mass500.15
IUPAC Name3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCS(=O)CCCS(=O)CCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C23H32O8S2/c1-22(2,16-12-30-14-18(24)20(16)26)6-10-32(28)8-5-9-33(29)11-7-23(3,4)17-13-31-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3
InChIKeyKDIMJCGPHYDAFY-UHFFFAOYSA-N
XLogP2.93
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one (CID 18752550) is 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one is CC(C)(CCS(=O)CCCS(=O)CCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one?
The InChIKey is KDIMJCGPHYDAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8S2/c1-22(2,16-12-30-14-18(24)20(16)26)6-10-32(28)8-5-9-33(29)11-7-23(3,4)17-13-31-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3.
What are the key properties of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one?
3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one has a molecular weight of 500.64 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one is sourced from PubChem (CID 18752550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).