BCA 8

C₂₁H₃₀O₅ — CID 139583803

About BCA 8

BCA 8 (PubChem CID 139583803) has the molecular formula C₂₁H₃₀O₅ and a molecular weight of 362.47 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[[5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: BCA 8
• PubChem CID: 139583803
• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.47 g/mol
• Exact Mass: 362.21
• IUPAC Name: 3,4-dihydroxy-2-[[5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
• SMILES: C/C(=C/C/C=C(\C)CO)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O
• InChI: InChI=1S/C21H30O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5-6,9,17,19,22,24-26H,4,7-8,10-12H2,1-3H3/b13-5+,14-6-
• InChIKey: QRYXQJUTSISTPF-LSMSNJBFSA-N
• XLogP: 2.88
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.47
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BCA 8?

The IUPAC name of BCA 8 (CID 139583803) is 3,4-dihydroxy-2-[[5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

What is the SMILES notation for BCA 8?

The canonical SMILES for BCA 8 is C/C(=C/C/C=C(\C)CO)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O.

What is the InChIKey of BCA 8?

The InChIKey is QRYXQJUTSISTPF-LSMSNJBFSA-N. The full InChI is InChI=1S/C21H30O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5-6,9,17,19,22,24-26H,4,7-8,10-12H2,1-3H3/b13-5+,14-6-.

What are the key properties of BCA 8?

BCA 8 has a molecular weight of 362.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for BCA 8 is sourced from PubChem (CID 139583803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139583803 — identifiers, structure, computed properties (public domain)

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