2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid

C25H32O13 — CID 77140105

About 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid

2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid (PubChem CID 77140105) has the molecular formula C25H32O13 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
• PubChem CID: 77140105
• Molecular Formula: C25H32O13
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
• SMILES: CC(C=CCC1C(=O)CCC1CC(=O)O)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C25H32O13/c1-11(3-2-4-14-12(9-19(29)30)5-6-15(14)26)37-25-23(34)22(33)21(32)18(38-25)10-36-24(35)13-7-16(27)20(31)17(28)8-13/h2-3,7-8,11-12,14,18,21-23,25,27-28,31-34H,4-6,9-10H2,1H3,(H,29,30)
• InChIKey: GVYRDMUQLHIZPL-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 220.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid (CID 77140105) is 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid is CC(C=CCC1C(=O)CCC1CC(=O)O)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?

The InChIKey is GVYRDMUQLHIZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O13/c1-11(3-2-4-14-12(9-19(29)30)5-6-15(14)26)37-25-23(34)22(33)21(32)18(38-25)10-36-24(35)13-7-16(27)20(31)17(28)8-13/h2-3,7-8,11-12,14,18,21-23,25,27-28,31-34H,4-6,9-10H2,1H3,(H,29,30).

What are the key properties of 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?

2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid has a molecular weight of 540.52 g/mol, XLogP of 0.19, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid is sourced from PubChem (CID 77140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).