2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate

C27H34O4 — CID 91247514

About 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate

2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate (PubChem CID 91247514) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
• PubChem CID: 91247514
• Molecular Formula: C27H34O4
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.25
• IUPAC Name: 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
• SMILES: CC(C)COC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2
• InChI: InChI=1S/C27H34O4/c1-16(2)15-31-24(30)19-14-17-13-18(28)5-11-26(17,4)20-7-12-27-21(23(19)20)6-9-25(27,3)10-8-22(27)29/h6,14,16,19H,5,7-13,15H2,1-4H3/t19-,25+,26?,27-/m1/s1
• InChIKey: RTULJQOKBDDJSG-FCRKTZSGSA-N
• XLogP: 5.28
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

The IUPAC name of 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate (CID 91247514) is 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate.

What is the SMILES notation for 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

The canonical SMILES for 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate is CC(C)COC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2.

What is the InChIKey of 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

The InChIKey is RTULJQOKBDDJSG-FCRKTZSGSA-N. The full InChI is InChI=1S/C27H34O4/c1-16(2)15-31-24(30)19-14-17-13-18(28)5-11-26(17,4)20-7-12-27-21(23(19)20)6-9-25(27,3)10-8-22(27)29/h6,14,16,19H,5,7-13,15H2,1-4H3/t19-,25+,26?,27-/m1/s1.

What are the key properties of 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate is sourced from PubChem (CID 91247514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).