2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid

C29H35NO8 — CID 73198144

About 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid

2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid (PubChem CID 73198144) has the molecular formula C29H35NO8 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid
• PubChem CID: 73198144
• Molecular Formula: C29H35NO8
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid
• SMILES: C=CC1(C)CC(OC(=O)c2ccccc2)C2C(C)(CC#N)C(C(C)(C)C(=O)O)CC(OC(C)=O)C2(O)C1=O
• InChI: InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)
• InChIKey: MPPSSZWVJZPPHO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 150.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid (CID 73198144) is 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid is C=CC1(C)CC(OC(=O)c2ccccc2)C2C(C)(CC#N)C(C(C)(C)C(=O)O)CC(OC(C)=O)C2(O)C1=O.

What is the InChIKey of 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid?

The InChIKey is MPPSSZWVJZPPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35).

What are the key properties of 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid?

2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid has a molecular weight of 525.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 73198144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).