2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C27H44O10S — CID 142135486

IUPAC2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(CCCCSCCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C27H44O10S/c1-18(19-12-26(34,14-21(28)29)16-23(32)36-19)8-4-6-10-38-11-7-5-9-25(2,3)20-13-27(35,15-22(30)31)17-24(33)37-20/h18-20,34-35H,4-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeySDTDGNKRLNIFJG-UHFFFAOYSA-N
MW560.71 g/mol
LogP3.55
Rot. Bonds16

About 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 142135486) has the molecular formula C27H44O10S and a molecular weight of 560.71 g/mol. Its IUPAC name is 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID142135486
Molecular FormulaC27H44O10S
Molecular Weight560.71 g/mol
Exact Mass560.27
IUPAC Name2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(CCCCSCCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C27H44O10S/c1-18(19-12-26(34,14-21(28)29)16-23(32)36-19)8-4-6-10-38-11-7-5-9-25(2,3)20-13-27(35,15-22(30)31)17-24(33)37-20/h18-20,34-35H,4-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeySDTDGNKRLNIFJG-UHFFFAOYSA-N
XLogP3.55
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[2-[10-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 23431388
2-[2-[12-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 23431390

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 142135486) is 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is CC(CCCCSCCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is SDTDGNKRLNIFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O10S/c1-18(19-12-26(34,14-21(28)29)16-23(32)36-19)8-4-6-10-38-11-7-5-9-25(2,3)20-13-27(35,15-22(30)31)17-24(33)37-20/h18-20,34-35H,4-17H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 560.71 g/mol, XLogP of 3.55, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[5-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 142135486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).