Colletotricone B

C₁₄H₂₀O₄ — CID 139591708

About Colletotricone B

Colletotricone B (PubChem CID 139591708) has the molecular formula C₁₄H₂₀O₄ and a molecular weight of 252.31 g/mol. Its IUPAC name is (4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: Colletotricone B
• PubChem CID: 139591708
• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.14
• IUPAC Name: (4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
• SMILES: CCC/C=C/[C@H]1C=CC(=O)[C@H](O)[C@@H]1C(=O)C(C)O
• InChI: InChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m0/s1
• InChIKey: IEIDOBRKKCUFLS-QYNOYBPCSA-N
• XLogP: 1.02
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.31
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Colletotricone B?

The IUPAC name of Colletotricone B (CID 139591708) is (4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one.

What is the SMILES notation for Colletotricone B?

The canonical SMILES for Colletotricone B is CCC/C=C/[C@H]1C=CC(=O)[C@H](O)[C@@H]1C(=O)C(C)O.

What is the InChIKey of Colletotricone B?

The InChIKey is IEIDOBRKKCUFLS-QYNOYBPCSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m0/s1.

What are the key properties of Colletotricone B?

Colletotricone B has a molecular weight of 252.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Colletotricone B is sourced from PubChem (CID 139591708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139591708 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.