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

C20H30O12S2 — CID 18752735

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

2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 18752735) has the molecular formula C20H30O12S2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
• PubChem CID: 18752735
• Molecular Formula: C20H30O12S2
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.12
• IUPAC Name: 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
• SMILES: O=C(O)CC1(O)CC(=O)OC(CCS(=O)CCS(=O)CCC2CC(O)(CC(=O)O)CC(=O)O2)C1
• InChI: InChI=1S/C20H30O12S2/c21-15(22)9-19(27)7-13(31-17(25)11-19)1-3-33(29)5-6-34(30)4-2-14-8-20(28,10-16(23)24)12-18(26)32-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24)
• InChIKey: FRJHPPXKACFXBI-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 201.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

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

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

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

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

The InChIKey is FRJHPPXKACFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O12S2/c21-15(22)9-19(27)7-13(31-17(25)11-19)1-3-33(29)5-6-34(30)4-2-14-8-20(28,10-16(23)24)12-18(26)32-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24).

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

2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 526.58 g/mol, XLogP of -0.91, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 18752735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).