5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

C26H35ClO10 — CID 70451444

About 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 70451444) has the molecular formula C26H35ClO10 and a molecular weight of 543.01 g/mol. Its IUPAC name is 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
• PubChem CID: 70451444
• Molecular Formula: C26H35ClO10
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.19
• IUPAC Name: 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
• SMILES: CC/C=C\C/C=C\CC1(O)C=C(Cl)C(=O)C1C(OC(C)=O)C(OC(C)=O)C(CCCC(=O)O)OC(C)=O
• InChI: InChI=1S/C26H35ClO10/c1-5-6-7-8-9-10-14-26(34)15-19(27)23(33)22(26)25(37-18(4)30)24(36-17(3)29)20(35-16(2)28)12-11-13-21(31)32/h6-7,9-10,15,20,22,24-25,34H,5,8,11-14H2,1-4H3,(H,31,32)/b7-6-,10-9-
• InChIKey: XVWLKGDZSMVZCJ-HZJYTTRNSA-N
• XLogP: 3.39
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?

The IUPAC name of 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 70451444) is 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.

What is the SMILES notation for 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?

The canonical SMILES for 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is CC/C=C\C/C=C\CC1(O)C=C(Cl)C(=O)C1C(OC(C)=O)C(OC(C)=O)C(CCCC(=O)O)OC(C)=O.

What is the InChIKey of 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?

The InChIKey is XVWLKGDZSMVZCJ-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H35ClO10/c1-5-6-7-8-9-10-14-26(34)15-19(27)23(33)22(26)25(37-18(4)30)24(36-17(3)29)20(35-16(2)28)12-11-13-21(31)32/h6-7,9-10,15,20,22,24-25,34H,5,8,11-14H2,1-4H3,(H,31,32)/b7-6-,10-9-.

What are the key properties of 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?

5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 543.01 g/mol, XLogP of 3.39, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 70451444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).