butan-2-yl (5R,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 91165403

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

butan-2-yl (5R,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 91165403) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is butan-2-yl (5R,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: butan-2-yl (5R,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: 91165403
• Molecular Formula: C27H34O4
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.25
• IUPAC Name: butan-2-yl (5R,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: CCC(C)OC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2
• InChI: InChI=1S/C27H34O4/c1-5-16(2)31-24(30)19-15-17-14-18(28)6-12-26(17,4)20-8-13-27-21(23(19)20)7-10-25(27,3)11-9-22(27)29/h7,15-16,19H,5-6,8-14H2,1-4H3/t16?,19-,25+,26?,27?/m1/s1
• InChIKey: BAWPZAZHKDGLFA-RMGNQMSWSA-N
• XLogP: 5.42
• 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	5.42
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 butan-2-yl (5R,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 butan-2-yl (5R,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 91165403) is butan-2-yl (5R,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 butan-2-yl (5R,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 butan-2-yl (5R,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 CCC(C)OC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.

What is the InChIKey of butan-2-yl (5R,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 BAWPZAZHKDGLFA-RMGNQMSWSA-N. The full InChI is InChI=1S/C27H34O4/c1-5-16(2)31-24(30)19-15-17-14-18(28)6-12-26(17,4)20-8-13-27-21(23(19)20)7-10-25(27,3)11-9-22(27)29/h7,15-16,19H,5-6,8-14H2,1-4H3/t16?,19-,25+,26?,27?/m1/s1.

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

butan-2-yl (5R,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 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (5R,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 91165403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).