3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one

C24H34O8S2 — CID 18752728

IUPAC3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C24H34O8S2/c1-23(2,11-17-13-31-15-19(25)21(17)27)5-7-33(29)9-10-34(30)8-6-24(3,4)12-18-14-32-16-20(26)22(18)28/h13-16,25-26H,5-12H2,1-4H3
InChIKeyUXQBVDACSMOSEL-UHFFFAOYSA-N
MW514.66 g/mol
LogP3.12
Rot. Bonds13

About 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one

3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one (PubChem CID 18752728) has the molecular formula C24H34O8S2 and a molecular weight of 514.66 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
PubChem CID18752728
Molecular FormulaC24H34O8S2
Molecular Weight514.66 g/mol
Exact Mass514.17
IUPAC Name3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C24H34O8S2/c1-23(2,11-17-13-31-15-19(25)21(17)27)5-7-33(29)9-10-34(30)8-6-24(3,4)12-18-14-32-16-20(26)22(18)28/h13-16,25-26H,5-12H2,1-4H3
InChIKeyUXQBVDACSMOSEL-UHFFFAOYSA-N
XLogP3.12
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one
CID 10140002
3-Hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
CID 18752522
5-Hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-3-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one
CID 18752530
5-Hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
CID 18752531
3-Hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]pyran-4-one
CID 18752550
3-Hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one
CID 18752659
5-Hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one
CID 18752700
5-Hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one
CID 18752765
3-Hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentyl]sulfinylpropylsulfinyl]-2-methylpentan-2-yl]pyran-4-one
CID 18752784
3-Hydroxy-5-[5-[3-[5-(5-hydroxy-4-oxopyran-3-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one
CID 18752803
5-Hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one
CID 20633411
3-Hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one
CID 20633412

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one (CID 18752728) is 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one is CC(C)(CCS(=O)CCS(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?
The InChIKey is UXQBVDACSMOSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8S2/c1-23(2,11-17-13-31-15-19(25)21(17)27)5-7-33(29)9-10-34(30)8-6-24(3,4)12-18-14-32-16-20(26)22(18)28/h13-16,25-26H,5-12H2,1-4H3.
What are the key properties of 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one?
3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one has a molecular weight of 514.66 g/mol, XLogP of 3.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]pyran-4-one is sourced from PubChem (CID 18752728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).