6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one

C16H30O5S4 — CID 158517225

IUPAC6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one
SMILESCSSCCC(=O)CCC(O)COCC(O)CCC(=O)CCSSC
InChIInChI=1S/C16H30O5S4/c1-22-24-9-7-13(17)3-5-15(19)11-21-12-16(20)6-4-14(18)8-10-25-23-2/h15-16,19-20H,3-12H2,1-2H3
InChIKeyZQIFQKIDGUIYBE-UHFFFAOYSA-N
MW430.68 g/mol
LogP3.23
Rot. Bonds18

About 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one

6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one (PubChem CID 158517225) has the molecular formula C16H30O5S4 and a molecular weight of 430.68 g/mol. Its IUPAC name is 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one.

Molecular Properties

Compound Name6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one
PubChem CID158517225
Molecular FormulaC16H30O5S4
Molecular Weight430.68 g/mol
Exact Mass430.10
IUPAC Name6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one
SMILESCSSCCC(=O)CCC(O)COCC(O)CCC(=O)CCSSC
InChIInChI=1S/C16H30O5S4/c1-22-24-9-7-13(17)3-5-15(19)11-21-12-16(20)6-4-14(18)8-10-25-23-2/h15-16,19-20H,3-12H2,1-2H3
InChIKeyZQIFQKIDGUIYBE-UHFFFAOYSA-N
XLogP3.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-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

1-(methyldisulfanyl)pentan-3-one
CID 91237691
7-hydroxy-8-(2-methoxyethoxy)-2-methyloctan-4-one
CID 106991321
1-ethoxy-4-methylsulfanylbutan-2-ol
CID 79566710
8-hydroxy-2,11-dimethyldodecan-5-one
CID 54387052
1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol
CID 90294823
2,8-dihydroxynonan-5-one
CID 174799972
1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
CID 57244145
2-(methyldisulfanyl)ethyl 2-methylpropanoate
CID 160539499
6-hydroxyoctan-3-one
CID 15920952
4-(methyldisulfanyl)butanamide
CID 163680091
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
ethenyl 4-hydroxy-5-prop-2-enoxypentanoate
CID 87983588

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one?
The IUPAC name of 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one (CID 158517225) is 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one.
What is the SMILES notation for 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one?
The canonical SMILES for 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one is CSSCCC(=O)CCC(O)COCC(O)CCC(=O)CCSSC.
What is the InChIKey of 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one?
The InChIKey is ZQIFQKIDGUIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5S4/c1-22-24-9-7-13(17)3-5-15(19)11-21-12-16(20)6-4-14(18)8-10-25-23-2/h15-16,19-20H,3-12H2,1-2H3.
What are the key properties of 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one?
6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one has a molecular weight of 430.68 g/mol, XLogP of 3.23, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one is sourced from PubChem (CID 158517225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).