2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C23H36O12S2 — CID 18752679

About 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 18752679) has the molecular formula C23H36O12S2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
• PubChem CID: 18752679
• Molecular Formula: C23H36O12S2
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
• SMILES: O=C(O)CC1(O)CC(=O)OC(CCCS(=O)CCCS(=O)CCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
• InChI: InChI=1S/C23H36O12S2/c24-18(25)12-22(30)10-16(34-20(28)14-22)4-1-6-36(32)8-3-9-37(33)7-2-5-17-11-23(31,13-19(26)27)15-21(29)35-17/h16-17,30-31H,1-15H2,(H,24,25)(H,26,27)
• InChIKey: VZWAECLNFANYSW-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 201.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?

The IUPAC name of 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) is 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCCS(=O)CCCS(=O)CCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.

What is the InChIKey of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?

The InChIKey is VZWAECLNFANYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O12S2/c24-18(25)12-22(30)10-16(34-20(28)14-22)4-1-6-36(32)8-3-9-37(33)7-2-5-17-11-23(31,13-19(26)27)15-21(29)35-17/h16-17,30-31H,1-15H2,(H,24,25)(H,26,27).

What are the key properties of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?

2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 568.66 g/mol, XLogP of 0.26, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 18752679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).