1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one

C19H34O5S4 — CID 57196981

IUPAC1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
SMILESO=C(CCO)CCSCCSCCC(=O)CCSCCSCCC(=O)CCO
InChIInChI=1S/C19H34O5S4/c20-7-1-17(22)3-9-25-13-15-27-11-5-19(24)6-12-28-16-14-26-10-4-18(23)2-8-21/h20-21H,1-16H2
InChIKeyYMXLYAWYFXUSBZ-UHFFFAOYSA-N
MW470.74 g/mol
LogP2.95
Rot. Bonds22

About 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one

1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one (PubChem CID 57196981) has the molecular formula C19H34O5S4 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one.

Molecular Properties

Compound Name1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
PubChem CID57196981
Molecular FormulaC19H34O5S4
Molecular Weight470.74 g/mol
Exact Mass470.13
IUPAC Name1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
SMILESO=C(CCO)CCSCCSCCC(=O)CCSCCSCCC(=O)CCO
InChIInChI=1S/C19H34O5S4/c20-7-1-17(22)3-9-25-13-15-27-11-5-19(24)6-12-28-16-14-26-10-4-18(23)2-8-21/h20-21H,1-16H2
InChIKeyYMXLYAWYFXUSBZ-UHFFFAOYSA-N
XLogP2.95
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.74
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one?
The IUPAC name of 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one (CID 57196981) is 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one.
What is the SMILES notation for 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one?
The canonical SMILES for 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one is O=C(CCO)CCSCCSCCC(=O)CCSCCSCCC(=O)CCO.
What is the InChIKey of 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one?
The InChIKey is YMXLYAWYFXUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5S4/c20-7-1-17(22)3-9-25-13-15-27-11-5-19(24)6-12-28-16-14-26-10-4-18(23)2-8-21/h20-21H,1-16H2.
What are the key properties of 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one?
1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one has a molecular weight of 470.74 g/mol, XLogP of 2.95, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one is sourced from PubChem (CID 57196981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).