[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene

C32H52N2O3 — CID 165400448

About [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene

[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene (PubChem CID 165400448) has the molecular formula C32H52N2O3 and a molecular weight of 512.78 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;ethane;2-methylprop-1-ene.

Molecular Properties

• Compound Name: [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene
• PubChem CID: 165400448
• Molecular Formula: C32H52N2O3
• Molecular Weight: 512.78 g/mol
• Exact Mass: 512.40
• IUPAC Name: [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene
• SMILES: C=C(C)C.CC.CCCCCc1cc(OC(=O)N2CCNCC2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
• InChI: InChI=1S/C26H38N2O3.C4H8.C2H6/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;1-4(2)3;1-2/h15-17,20-21,27H,5-14H2,1-4H3;1H2,2-3H3;1-2H3/t20?,21-;;/m1../s1
• InChIKey: HHMYGAHTQPUZLC-VTNGURIGSA-N
• XLogP: 8.04
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.78
LogP ≤ 5	8.04
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;ethane;2-methylprop-1-ene?

The IUPAC name of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene (CID 165400448) is [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene.

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;ethane;2-methylprop-1-ene?

The canonical SMILES for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene is C=C(C)C.CC.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;ethane;2-methylprop-1-ene?

The InChIKey is HHMYGAHTQPUZLC-VTNGURIGSA-N. The full InChI is InChI=1S/C26H38N2O3.C4H8.C2H6/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;1-4(2)3;1-2/h15-17,20-21,27H,5-14H2,1-4H3;1H2,2-3H3;1-2H3/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;ethane;2-methylprop-1-ene?

[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate;ethane;2-methylprop-1-ene has a molecular weight of 512.78 g/mol, XLogP of 8.04, 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;ethane;2-methylprop-1-ene is sourced from PubChem (CID 165400448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).