2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid

C16H28O5S2 — CID 141186625

IUPAC2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
SMILESCCCSCCCSCCCC1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C16H28O5S2/c1-2-6-22-8-4-9-23-7-3-5-13-10-16(20,11-14(17)18)12-15(19)21-13/h13,20H,2-12H2,1H3,(H,17,18)
InChIKeyIQXDLXUEVZZMLW-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.94
Rot. Bonds12

About 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid

2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid (PubChem CID 141186625) has the molecular formula C16H28O5S2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
PubChem CID141186625
Molecular FormulaC16H28O5S2
Molecular Weight364.53 g/mol
Exact Mass364.14
IUPAC Name2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
SMILESCCCSCCCSCCCC1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C16H28O5S2/c1-2-6-22-8-4-9-23-7-3-5-13-10-16(20,11-14(17)18)12-15(19)21-13/h13,20H,2-12H2,1H3,(H,17,18)
InChIKeyIQXDLXUEVZZMLW-UHFFFAOYSA-N
XLogP2.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10492740
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10495815
methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 10903774
Methyl 5-hydroxy-3-oxo-5-(tetrahydrothiopyran-3-yl)-pentanoate
CID 14157236
2-[2-[3-[3-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752679
2-[2-[2-[2-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752735
2-[2-[2-[3-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752739
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfinyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752743
2-[2-[2-[2-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633388
2-[2-[2-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633390
2-[2-[3-[3-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfanyl]propylsulfanyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633392
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 22743194

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid (CID 141186625) is 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid is CCCSCCCSCCCC1CC(O)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid?
The InChIKey is IQXDLXUEVZZMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5S2/c1-2-6-22-8-4-9-23-7-3-5-13-10-16(20,11-14(17)18)12-15(19)21-13/h13,20H,2-12H2,1H3,(H,17,18).
What are the key properties of 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid?
2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid has a molecular weight of 364.53 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid is sourced from PubChem (CID 141186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).