6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H38O9S — CID 90691173

IUPAC6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCC(CCc1ccccc1)CCS(=O)Cc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C29H38O9S/c30-23(37-29-26(33)24(31)25(32)27(38-29)28(34)35)14-8-7-11-21(16-15-20-9-3-1-4-10-20)17-18-39(36)19-22-12-5-2-6-13-22/h1-6,9-10,12-13,21,24-27,29,31-33H,7-8,11,14-19H2,(H,34,35)
InChIKeyIXGBMQFYFZSVKH-UHFFFAOYSA-N
MW562.68 g/mol
LogP2.57
Rot. Bonds15

About 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90691173) has the molecular formula C29H38O9S and a molecular weight of 562.68 g/mol. Its IUPAC name is 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90691173
Molecular FormulaC29H38O9S
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCC(CCc1ccccc1)CCS(=O)Cc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C29H38O9S/c30-23(37-29-26(33)24(31)25(32)27(38-29)28(34)35)14-8-7-11-21(16-15-20-9-3-1-4-10-20)17-18-39(36)19-22-12-5-2-6-13-22/h1-6,9-10,12-13,21,24-27,29,31-33H,7-8,11,14-19H2,(H,34,35)
InChIKeyIXGBMQFYFZSVKH-UHFFFAOYSA-N
XLogP2.57
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

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CID 131837545
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CID 156596522
6-(8-Benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46917537
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CID 88374138
5-(8-Benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90691173) is 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCCCC(CCc1ccccc1)CCS(=O)Cc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IXGBMQFYFZSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O9S/c30-23(37-29-26(33)24(31)25(32)27(38-29)28(34)35)14-8-7-11-21(16-15-20-9-3-1-4-10-20)17-18-39(36)19-22-12-5-2-6-13-22/h1-6,9-10,12-13,21,24-27,29,31-33H,7-8,11,14-19H2,(H,34,35).
What are the key properties of 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 562.68 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90691173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).