5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid

C21H26O6S2 — CID 91605855

IUPAC5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid
SMILESO=C(O)CCCCOC1=CC(OC(=O)CC(O)CCSc2ccccc2)=CSC1
InChIInChI=1S/C21H26O6S2/c22-16(9-11-29-19-6-2-1-3-7-19)12-21(25)27-18-13-17(14-28-15-18)26-10-5-4-8-20(23)24/h1-3,6-7,13,15-16,22H,4-5,8-12,14H2,(H,23,24)
InChIKeyARNWXCOUHMCRKJ-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.21
Rot. Bonds13

About 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid

5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid (PubChem CID 91605855) has the molecular formula C21H26O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid
PubChem CID91605855
Molecular FormulaC21H26O6S2
Molecular Weight438.57 g/mol
Exact Mass438.12
IUPAC Name5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid
SMILESO=C(O)CCCCOC1=CC(OC(=O)CC(O)CCSc2ccccc2)=CSC1
InChIInChI=1S/C21H26O6S2/c22-16(9-11-29-19-6-2-1-3-7-19)12-21(25)27-18-13-17(14-28-15-18)26-10-5-4-8-20(23)24/h1-3,6-7,13,15-16,22H,4-5,8-12,14H2,(H,23,24)
InChIKeyARNWXCOUHMCRKJ-UHFFFAOYSA-N
XLogP4.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethoxy-2-phenylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865304
ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865309
4,6-Dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid
CID 70481808
Methyl 3-hydroxy-5-phenylsulfanylpentanoate
CID 86127901
4-Hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
CID 144636039
3-Hydroxy-5-phenylsulfanylpentanoic acid
CID 158722238

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid?
The IUPAC name of 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid (CID 91605855) is 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid.
What is the SMILES notation for 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid?
The canonical SMILES for 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid is O=C(O)CCCCOC1=CC(OC(=O)CC(O)CCSc2ccccc2)=CSC1.
What is the InChIKey of 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid?
The InChIKey is ARNWXCOUHMCRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S2/c22-16(9-11-29-19-6-2-1-3-7-19)12-21(25)27-18-13-17(14-28-15-18)26-10-5-4-8-20(23)24/h1-3,6-7,13,15-16,22H,4-5,8-12,14H2,(H,23,24).
What are the key properties of 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid?
5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid has a molecular weight of 438.57 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid is sourced from PubChem (CID 91605855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).