(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid

C17H24O12 — CID 135353579

About (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid (PubChem CID 135353579) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid
• PubChem CID: 135353579
• Molecular Formula: C17H24O12
• Molecular Weight: 420.37 g/mol
• Exact Mass: 420.13
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid
• SMILES: CC(=O)O[C@@H](C)C(=O)OCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O
• InChI: InChI=1S/C17H24O12/c1-8(14(20)21)28-17(24)11(4)29-16(23)10(3)27-13(19)6-7-25-15(22)9(2)26-12(5)18/h8-11H,6-7H2,1-5H3,(H,20,21)/t8-,9-,10-,11-/m0/s1
• InChIKey: DQTPNJKYQFVOOG-NAKRPEOUSA-N
• XLogP: -0.25
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.37
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid (CID 135353579) is (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid is CC(=O)O[C@@H](C)C(=O)OCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid?

The InChIKey is DQTPNJKYQFVOOG-NAKRPEOUSA-N. The full InChI is InChI=1S/C17H24O12/c1-8(14(20)21)28-17(24)11(4)29-16(23)10(3)27-13(19)6-7-25-15(22)9(2)26-12(5)18/h8-11H,6-7H2,1-5H3,(H,20,21)/t8-,9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid has a molecular weight of 420.37 g/mol, XLogP of -0.25, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 135353579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).