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

C28H46O11S — CID 18752743

IUPAC2-[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
SMILESCC(C)(CCCCS(=O)CCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C28H46O11S/c1-25(2,19-13-27(35,15-21(29)30)17-23(33)38-19)9-5-7-11-40(37)12-8-6-10-26(3,4)20-14-28(36,16-22(31)32)18-24(34)39-20/h19-20,35-36H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyGMVUDLSSGNMUKU-UHFFFAOYSA-N
MW590.73 g/mol
LogP2.95
Rot. Bonds16

About 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

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 (PubChem CID 18752743) has the molecular formula C28H46O11S and a molecular weight of 590.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID18752743
Molecular FormulaC28H46O11S
Molecular Weight590.73 g/mol
Exact Mass590.28
IUPAC Name2-[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
SMILESCC(C)(CCCCS(=O)CCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C28H46O11S/c1-25(2,19-13-27(35,15-21(29)30)17-23(33)38-19)9-5-7-11-40(37)12-8-6-10-26(3,4)20-14-28(36,16-22(31)32)18-24(34)39-20/h19-20,35-36H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyGMVUDLSSGNMUKU-UHFFFAOYSA-N
XLogP2.95
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.73
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCCCS(=O)CCCCC(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]sulfinyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is GMVUDLSSGNMUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O11S/c1-25(2,19-13-27(35,15-21(29)30)17-23(33)38-19)9-5-7-11-40(37)12-8-6-10-26(3,4)20-14-28(36,16-22(31)32)18-24(34)39-20/h19-20,35-36H,5-18H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 590.73 g/mol, XLogP of 2.95, 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]sulfinyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 18752743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).