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

C24H34O6S2 — CID 20633411

IUPAC5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCSCCSCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C24H34O6S2/c1-23(2,12-17-14-29-15-21(27)22(17)28)5-7-31-9-10-32-8-6-24(3,4)13-18-11-19(25)20(26)16-30-18/h11,14-16,26-27H,5-10,12-13H2,1-4H3
InChIKeyIQUWWLUEQHWLFV-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.09
Rot. Bonds13

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

5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one (PubChem CID 20633411) has the molecular formula C24H34O6S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one
PubChem CID20633411
Molecular FormulaC24H34O6S2
Molecular Weight482.66 g/mol
Exact Mass482.18
IUPAC Name5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCSCCSCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C24H34O6S2/c1-23(2,12-17-14-29-15-21(27)22(17)28)5-7-31-9-10-32-8-6-24(3,4)13-18-11-19(25)20(26)16-30-18/h11,14-16,26-27H,5-10,12-13H2,1-4H3
InChIKeyIQUWWLUEQHWLFV-UHFFFAOYSA-N
XLogP5.09
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one (CID 20633411) is 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one is CC(C)(CCSCCSCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one?
The InChIKey is IQUWWLUEQHWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6S2/c1-23(2,12-17-14-29-15-21(27)22(17)28)5-7-31-9-10-32-8-6-24(3,4)13-18-11-19(25)20(26)16-30-18/h11,14-16,26-27H,5-10,12-13H2,1-4H3.
What are the key properties of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one?
5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one has a molecular weight of 482.66 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one is sourced from PubChem (CID 20633411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).