Harzianol acid

C₁₅H₂₄O₅ — CID 146682481

About Harzianol acid

Harzianol acid (PubChem CID 146682481) has the molecular formula C₁₅H₂₄O₅ and a molecular weight of 284.35 g/mol. Its IUPAC name is (8S)-8-hydroxy-3,5,7-trimethyl-8-[(2R)-5-oxooxolan-2-yl]oct-2-enoic acid.

Molecular Properties

• Compound Name: Harzianol acid
• PubChem CID: 146682481
• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16
• IUPAC Name: (8S)-8-hydroxy-3,5,7-trimethyl-8-[(2R)-5-oxooxolan-2-yl]oct-2-enoic acid
• SMILES: CC(=CC(=O)O)CC(C)CC(C)[C@H](O)[C@H]1CCC(=O)O1
• InChI: InChI=1S/C15H24O5/c1-9(6-10(2)8-13(16)17)7-11(3)15(19)12-4-5-14(18)20-12/h8-9,11-12,15,19H,4-7H2,1-3H3,(H,16,17)/t9?,11?,12-,15+/m1/s1
• InChIKey: XHLCCIJDGCQISJ-XJFAFDKQSA-N
• XLogP: 2.14
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.35
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Harzianol acid?

The IUPAC name of Harzianol acid (CID 146682481) is (8S)-8-hydroxy-3,5,7-trimethyl-8-[(2R)-5-oxooxolan-2-yl]oct-2-enoic acid.

What is the SMILES notation for Harzianol acid?

The canonical SMILES for Harzianol acid is CC(=CC(=O)O)CC(C)CC(C)[C@H](O)[C@H]1CCC(=O)O1.

What is the InChIKey of Harzianol acid?

The InChIKey is XHLCCIJDGCQISJ-XJFAFDKQSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(6-10(2)8-13(16)17)7-11(3)15(19)12-4-5-14(18)20-12/h8-9,11-12,15,19H,4-7H2,1-3H3,(H,16,17)/t9?,11?,12-,15+/m1/s1.

What are the key properties of Harzianol acid?

Harzianol acid has a molecular weight of 284.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Harzianol acid is sourced from PubChem (CID 146682481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146682481 — identifiers, structure, computed properties (public domain)

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