6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H36O9S2 — CID 46917538

IUPAC6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCC(CCS(=O)Cc1ccccc1)SCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C28H36O9S2/c29-22(36-28-25(32)23(30)24(31)26(37-28)27(33)34)14-8-7-13-21(38-17-19-9-3-1-4-10-19)15-16-39(35)18-20-11-5-2-6-12-20/h1-6,9-12,21,23-26,28,30-32H,7-8,13-18H2,(H,33,34)
InChIKeyGOORRUOJZYBWPS-UHFFFAOYSA-N
MW580.72 g/mol
LogP2.62
Rot. Bonds15

About 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46917538) has the molecular formula C28H36O9S2 and a molecular weight of 580.72 g/mol. Its IUPAC name is 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID46917538
Molecular FormulaC28H36O9S2
Molecular Weight580.72 g/mol
Exact Mass580.18
IUPAC Name6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCC(CCS(=O)Cc1ccccc1)SCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C28H36O9S2/c29-22(36-28-25(32)23(30)24(31)26(37-28)27(33)34)14-8-7-13-21(38-17-19-9-3-1-4-10-19)15-16-39(35)18-20-11-5-2-6-12-20/h1-6,9-12,21,23-26,28,30-32H,7-8,13-18H2,(H,33,34)
InChIKeyGOORRUOJZYBWPS-UHFFFAOYSA-N
XLogP2.62
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46917538) is 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCCCC(CCS(=O)Cc1ccccc1)SCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GOORRUOJZYBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O9S2/c29-22(36-28-25(32)23(30)24(31)26(37-28)27(33)34)14-8-7-13-21(38-17-19-9-3-1-4-10-19)15-16-39(35)18-20-11-5-2-6-12-20/h1-6,9-12,21,23-26,28,30-32H,7-8,13-18H2,(H,33,34).
What are the key properties of 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 580.72 g/mol, XLogP of 2.62, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).