methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C25H32O7 — CID 5283232

About methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 5283232) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• PubChem CID: 5283232
• Molecular Formula: C25H32O7
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.21
• IUPAC Name: methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• SMILES: CC/C=C\C/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O
• InChI: InChI=1S/C25H32O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h6-7,9-13,16,18,21H,5,8,14-15,17H2,1-4H3/b7-6-,10-9-,12-11-,22-13-/t21-,25-/m0/s1
• InChIKey: VNMUCAJMMSZIGB-PMPMEWTASA-N
• XLogP: 4.10
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The IUPAC name of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 5283232) is methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

What is the SMILES notation for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The canonical SMILES for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CC/C=C\C/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O.

What is the InChIKey of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The InChIKey is VNMUCAJMMSZIGB-PMPMEWTASA-N. The full InChI is InChI=1S/C25H32O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h6-7,9-13,16,18,21H,5,8,14-15,17H2,1-4H3/b7-6-,10-9-,12-11-,22-13-/t21-,25-/m0/s1.

What are the key properties of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 444.52 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 5283232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).