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

C21H32O12S2 — CID 18752739

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

2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 18752739) has the molecular formula C21H32O12S2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
• PubChem CID: 18752739
• Molecular Formula: C21H32O12S2
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.13
• IUPAC Name: 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
• SMILES: O=C(O)CC1(O)CC(=O)OC(CCS(=O)CCCS(=O)CCC2CC(O)(CC(=O)O)CC(=O)O2)C1
• InChI: InChI=1S/C21H32O12S2/c22-16(23)10-20(28)8-14(32-18(26)12-20)2-6-34(30)4-1-5-35(31)7-3-15-9-21(29,11-17(24)25)13-19(27)33-15/h14-15,28-29H,1-13H2,(H,22,23)(H,24,25)
• InChIKey: SNMXIHSUXASNPQ-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 201.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

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

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

The canonical SMILES for 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCS(=O)CCCS(=O)CCC2CC(O)(CC(=O)O)CC(=O)O2)C1.

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

The InChIKey is SNMXIHSUXASNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O12S2/c22-16(23)10-20(28)8-14(32-18(26)12-20)2-6-34(30)4-1-5-35(31)7-3-15-9-21(29,11-17(24)25)13-19(27)33-15/h14-15,28-29H,1-13H2,(H,22,23)(H,24,25).

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

2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 540.61 g/mol, XLogP of -0.52, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 18752739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).