2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one

C24H30O6S2 — CID 162507967

IUPAC2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(OCCSSCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C24H30O6S2/c1-23(2,27)21(25)17-5-9-19(10-6-17)29-13-15-31-32-16-14-30-20-11-7-18(8-12-20)22(26)24(3,4)28/h5-12,27-28H,13-16H2,1-4H3
InChIKeySRKMOGWEXBGULE-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.43
Rot. Bonds13

About 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one (PubChem CID 162507967) has the molecular formula C24H30O6S2 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
PubChem CID162507967
Molecular FormulaC24H30O6S2
Molecular Weight478.63 g/mol
Exact Mass478.15
IUPAC Name2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(OCCSSCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C24H30O6S2/c1-23(2,27)21(25)17-5-9-19(10-6-17)29-13-15-31-32-16-14-30-20-11-7-18(8-12-20)22(26)24(3,4)28/h5-12,27-28H,13-16H2,1-4H3
InChIKeySRKMOGWEXBGULE-UHFFFAOYSA-N
XLogP4.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate
CID 146633198
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
CID 118135437
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one (CID 162507967) is 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(OCCSSCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one?
The InChIKey is SRKMOGWEXBGULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6S2/c1-23(2,27)21(25)17-5-9-19(10-6-17)29-13-15-31-32-16-14-30-20-11-7-18(8-12-20)22(26)24(3,4)28/h5-12,27-28H,13-16H2,1-4H3.
What are the key properties of 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one has a molecular weight of 478.63 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 162507967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).