[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate

C32H36O7 — CID 53355126

About [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate

[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate (PubChem CID 53355126) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate.

Molecular Properties

• Compound Name: [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
• PubChem CID: 53355126
• Molecular Formula: C32H36O7
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.25
• IUPAC Name: [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1
• InChI: InChI=1S/C32H36O7/c1-18(2)9-8-10-20(5)12-15-25-31(38-22(7)34)24(14-11-19(3)4)29(35)28-30(36)26-17-23(37-21(6)33)13-16-27(26)39-32(25)28/h9,11-13,16-17,35H,8,10,14-15H2,1-7H3/b20-12+
• InChIKey: PKXJDDMCXDGNNA-UDWIEESQSA-N
• XLogP: 7.25
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate?

The IUPAC name of [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate (CID 53355126) is [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate.

What is the SMILES notation for [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate?

The canonical SMILES for [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate is CC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1.

What is the InChIKey of [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate?

The InChIKey is PKXJDDMCXDGNNA-UDWIEESQSA-N. The full InChI is InChI=1S/C32H36O7/c1-18(2)9-8-10-20(5)12-15-25-31(38-22(7)34)24(14-11-19(3)4)29(35)28-30(36)26-17-23(37-21(6)33)13-16-27(26)39-32(25)28/h9,11-13,16-17,35H,8,10,14-15H2,1-7H3/b20-12+.

What are the key properties of [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate?

[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate has a molecular weight of 532.63 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate is sourced from PubChem (CID 53355126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).