[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate

C26H38N2O3 — CID 165400449

About [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate

[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate (PubChem CID 165400449) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate
• PubChem CID: 165400449
• Molecular Formula: C26H38N2O3
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.29
• IUPAC Name: [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate
• SMILES: CCCCCc1cc(OC(=O)N2CCNCC2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
• InChI: InChI=1S/C26H38N2O3/c1-5-6-7-8-19-16-22(30-25(29)28-13-11-27-12-14-28)24-20-15-18(2)9-10-21(20)26(3,4)31-23(24)17-19/h15-17,20-21,27H,5-14H2,1-4H3/t20?,21-/m1/s1
• InChIKey: SLRHOTZNXOGUBS-BPGUCPLFSA-N
• XLogP: 5.43
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate?

The IUPAC name of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate (CID 165400449) is [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate.

What is the SMILES notation for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate?

The canonical SMILES for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate is CCCCCc1cc(OC(=O)N2CCNCC2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21.

What is the InChIKey of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate?

The InChIKey is SLRHOTZNXOGUBS-BPGUCPLFSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-5-6-7-8-19-16-22(30-25(29)28-13-11-27-12-14-28)24-20-15-18(2)9-10-21(20)26(3,4)31-23(24)17-19/h15-17,20-21,27H,5-14H2,1-4H3/t20?,21-/m1/s1.

What are the key properties of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate?

[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate is sourced from PubChem (CID 165400449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).