5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid

C12H18O14 — CID 155647280

About 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid

5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid (PubChem CID 155647280) has the molecular formula C12H18O14 and a molecular weight of 386.26 g/mol. Its IUPAC name is 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid.

Molecular Properties

• Compound Name: 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid
• PubChem CID: 155647280
• Molecular Formula: C12H18O14
• Molecular Weight: 386.26 g/mol
• Exact Mass: 386.07
• IUPAC Name: 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid
• SMILES: O=COC(O)C(OC1OC(OC=O)C(O)C(O)C1O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C12H18O14/c13-1-23-10(22)8(4(16)5(17)9(20)21)25-12-7(19)3(15)6(18)11(26-12)24-2-14/h1-8,10-12,15-19,22H,(H,20,21)
• InChIKey: VVANFOVJBAVBLN-UHFFFAOYSA-N
• XLogP: -5.39
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	386.26
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid?

The IUPAC name of 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid (CID 155647280) is 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid.

What is the SMILES notation for 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid?

The canonical SMILES for 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid is O=COC(O)C(OC1OC(OC=O)C(O)C(O)C1O)C(O)C(O)C(=O)O.

What is the InChIKey of 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid?

The InChIKey is VVANFOVJBAVBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O14/c13-1-23-10(22)8(4(16)5(17)9(20)21)25-12-7(19)3(15)6(18)11(26-12)24-2-14/h1-8,10-12,15-19,22H,(H,20,21).

What are the key properties of 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid?

5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid has a molecular weight of 386.26 g/mol, XLogP of -5.39, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid is sourced from PubChem (CID 155647280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).