2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid

C32H48O6 — CID 75032828

About 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid

2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid (PubChem CID 75032828) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid
• PubChem CID: 75032828
• Molecular Formula: C32H48O6
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.35
• IUPAC Name: 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid
• SMILES: CC(=O)OCC1(C)CCC2(C)CCC3(C)C(=CC4OC(=O)CC5(C)C(C(C)(C)C(=O)O)CCC3(C)C45)C2C1
• InChI: InChI=1S/C32H48O6/c1-19(33)37-18-28(4)11-12-29(5)13-14-31(7)20(21(29)16-28)15-22-25-30(6,17-24(34)38-22)23(9-10-32(25,31)8)27(2,3)26(35)36/h15,21-23,25H,9-14,16-18H2,1-8H3,(H,35,36)
• InChIKey: NOTDWVICELJTJZ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid (CID 75032828) is 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid is CC(=O)OCC1(C)CCC2(C)CCC3(C)C(=CC4OC(=O)CC5(C)C(C(C)(C)C(=O)O)CCC3(C)C45)C2C1.

What is the InChIKey of 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid?

The InChIKey is NOTDWVICELJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-19(33)37-18-28(4)11-12-29(5)13-14-31(7)20(21(29)16-28)15-22-25-30(6,17-24(34)38-22)23(9-10-32(25,31)8)27(2,3)26(35)36/h15,21-23,25H,9-14,16-18H2,1-8H3,(H,35,36).

What are the key properties of 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid?

2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid has a molecular weight of 528.73 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid is sourced from PubChem (CID 75032828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).