[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate

C25H37NO3 — CID 143815453

About [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate

[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate (PubChem CID 143815453) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
• PubChem CID: 143815453
• Molecular Formula: C25H37NO3
• Molecular Weight: 399.58 g/mol
• Exact Mass: 399.28
• IUPAC Name: [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
• SMILES: CCCCCc1cc(OC(=O)CN(C)C)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C25H37NO3/c1-7-8-9-10-18-14-21(28-23(27)16-26(5)6)24-19-13-17(2)11-12-20(19)25(3,4)29-22(24)15-18/h13-15,19-20H,7-12,16H2,1-6H3/t19-,20?/m1/s1
• InChIKey: RALPJMKYCNAQDA-FIWHBWSRSA-N
• XLogP: 5.50
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate?

The IUPAC name of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate (CID 143815453) is [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate is CCCCCc1cc(OC(=O)CN(C)C)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21.

What is the InChIKey of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate?

The InChIKey is RALPJMKYCNAQDA-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H37NO3/c1-7-8-9-10-18-14-21(28-23(27)16-26(5)6)24-19-13-17(2)11-12-20(19)25(3,4)29-22(24)15-18/h13-15,19-20H,7-12,16H2,1-6H3/t19-,20?/m1/s1.

What are the key properties of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate?

[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate has a molecular weight of 399.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 143815453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).