5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid

C31H42O8S2 — CID 91176017

IUPAC5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid
SMILESCCOC1C(OC(=O)CCCCC(CCSCc2ccccc2)S(=O)Cc2ccccc2)CC(C(=O)O)C(O)C1O
InChIInChI=1S/C31H42O8S2/c1-2-38-30-26(19-25(31(35)36)28(33)29(30)34)39-27(32)16-10-9-15-24(41(37)21-23-13-7-4-8-14-23)17-18-40-20-22-11-5-3-6-12-22/h3-8,11-14,24-26,28-30,33-34H,2,9-10,15-21H2,1H3,(H,35,36)
InChIKeyPXXACLRFQWYDGT-UHFFFAOYSA-N
MW606.80 g/mol
LogP4.33
Rot. Bonds17

About 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid

5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 91176017) has the molecular formula C31H42O8S2 and a molecular weight of 606.80 g/mol. Its IUPAC name is 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid
PubChem CID91176017
Molecular FormulaC31H42O8S2
Molecular Weight606.80 g/mol
Exact Mass606.23
IUPAC Name5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid
SMILESCCOC1C(OC(=O)CCCCC(CCSCc2ccccc2)S(=O)Cc2ccccc2)CC(C(=O)O)C(O)C1O
InChIInChI=1S/C31H42O8S2/c1-2-38-30-26(19-25(31(35)36)28(33)29(30)34)39-27(32)16-10-9-15-24(41(37)21-23-13-7-4-8-14-23)17-18-40-20-22-11-5-3-6-12-22/h3-8,11-14,24-26,28-30,33-34H,2,9-10,15-21H2,1H3,(H,35,36)
InChIKeyPXXACLRFQWYDGT-UHFFFAOYSA-N
XLogP4.33
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.80
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(8-Benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46917537
6-[6-(2-Benzylsulfinylethyl)-8-phenyloctanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90691173
6-(6-Benzylsulfanyl-8-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46917538

Frequently Asked Questions

What is the IUPAC name of 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid (CID 91176017) is 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid is CCOC1C(OC(=O)CCCCC(CCSCc2ccccc2)S(=O)Cc2ccccc2)CC(C(=O)O)C(O)C1O.
What is the InChIKey of 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is PXXACLRFQWYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O8S2/c1-2-38-30-26(19-25(31(35)36)28(33)29(30)34)39-27(32)16-10-9-15-24(41(37)21-23-13-7-4-8-14-23)17-18-40-20-22-11-5-3-6-12-22/h3-8,11-14,24-26,28-30,33-34H,2,9-10,15-21H2,1H3,(H,35,36).
What are the key properties of 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid?
5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 606.80 g/mol, XLogP of 4.33, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-4-ethoxy-2,3-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 91176017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).