Eunicea sesquiterpenoid 7

C₂₀H₂₈O₅ — CID 11703004

About Eunicea sesquiterpenoid 7

Eunicea sesquiterpenoid 7 (PubChem CID 11703004) has the molecular formula C₂₀H₂₈O₅ and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate.

Molecular Properties

• Compound Name: Eunicea sesquiterpenoid 7
• PubChem CID: 11703004
• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.19
• IUPAC Name: [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
• SMILES: C=C1CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)/C=C(\C)CCC1=O
• InChI: InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1
• InChIKey: WNLDPFSWPBREOU-SURQFZOFSA-N
• XLogP: 3.08
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Eunicea sesquiterpenoid 7?

The IUPAC name of Eunicea sesquiterpenoid 7 (CID 11703004) is [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate.

What is the SMILES notation for Eunicea sesquiterpenoid 7?

The canonical SMILES for Eunicea sesquiterpenoid 7 is C=C1CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)/C=C(\C)CCC1=O.

What is the InChIKey of Eunicea sesquiterpenoid 7?

The InChIKey is WNLDPFSWPBREOU-SURQFZOFSA-N. The full InChI is InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1.

What are the key properties of Eunicea sesquiterpenoid 7?

Eunicea sesquiterpenoid 7 has a molecular weight of 348.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Eunicea sesquiterpenoid 7 is sourced from PubChem (CID 11703004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11703004 — identifiers, structure, computed properties (public domain)

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