3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid

C16H26O8S2 — CID 88831576

IUPAC3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid
SMILESCCCCC(CCCOC(=O)C(O)CC(=O)S)OC(=O)C(O)CC(=O)S
InChIInChI=1S/C16H26O8S2/c1-2-3-5-10(24-16(22)12(18)9-14(20)26)6-4-7-23-15(21)11(17)8-13(19)25/h10-12,17-18H,2-9H2,1H3,(H,19,25)(H,20,26)
InChIKeyZBMYRMCGJQMHBG-UHFFFAOYSA-N
MW410.51 g/mol
LogP0.83
Rot. Bonds14

About 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid

3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid (PubChem CID 88831576) has the molecular formula C16H26O8S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid
PubChem CID88831576
Molecular FormulaC16H26O8S2
Molecular Weight410.51 g/mol
Exact Mass410.11
IUPAC Name3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid
SMILESCCCCC(CCCOC(=O)C(O)CC(=O)S)OC(=O)C(O)CC(=O)S
InChIInChI=1S/C16H26O8S2/c1-2-3-5-10(24-16(22)12(18)9-14(20)26)6-4-7-23-15(21)11(17)8-13(19)25/h10-12,17-18H,2-9H2,1H3,(H,19,25)(H,20,26)
InChIKeyZBMYRMCGJQMHBG-UHFFFAOYSA-N
XLogP0.83
TPSA127.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
CID 87216628
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
butyl 4-amino-2-hydroxybutanoate
CID 107837486
butyl 2-butylhexanoate;stannane
CID 172996715
ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
stannane;sulfanyl 2-butylhexanoate
CID 173108176
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567
2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
CID 158065862

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid?
The IUPAC name of 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid (CID 88831576) is 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid.
What is the SMILES notation for 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid?
The canonical SMILES for 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid is CCCCC(CCCOC(=O)C(O)CC(=O)S)OC(=O)C(O)CC(=O)S.
What is the InChIKey of 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid?
The InChIKey is ZBMYRMCGJQMHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S2/c1-2-3-5-10(24-16(22)12(18)9-14(20)26)6-4-7-23-15(21)11(17)8-13(19)25/h10-12,17-18H,2-9H2,1H3,(H,19,25)(H,20,26).
What are the key properties of 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid?
3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid has a molecular weight of 410.51 g/mol, XLogP of 0.83, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid is sourced from PubChem (CID 88831576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).