[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate

C33H29NO4 — CID 92846825

About [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate

[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate (PubChem CID 92846825) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
• PubChem CID: 92846825
• Molecular Formula: C33H29NO4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.21
• IUPAC Name: [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc3c(c2OC(=O)c2ccc(C)cc2)-c2cccc4c2[C@H](C3)N(C)CC4)cc1
• InChI: InChI=1S/C33H29NO4/c1-20-7-11-23(12-8-20)32(35)37-28-16-15-25-19-27-29-22(17-18-34(27)3)5-4-6-26(29)30(25)31(28)38-33(36)24-13-9-21(2)10-14-24/h4-16,27H,17-19H2,1-3H3/t27-/m0/s1
• InChIKey: MPXVMWCGUBXTFN-MHZLTWQESA-N
• XLogP: 6.49
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate?

The IUPAC name of [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate (CID 92846825) is [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate.

What is the SMILES notation for [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate?

The canonical SMILES for [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2OC(=O)c2ccc(C)cc2)-c2cccc4c2[C@H](C3)N(C)CC4)cc1.

What is the InChIKey of [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate?

The InChIKey is MPXVMWCGUBXTFN-MHZLTWQESA-N. The full InChI is InChI=1S/C33H29NO4/c1-20-7-11-23(12-8-20)32(35)37-28-16-15-25-19-27-29-22(17-18-34(27)3)5-4-6-26(29)30(25)31(28)38-33(36)24-13-9-21(2)10-14-24/h4-16,27H,17-19H2,1-3H3/t27-/m0/s1.

What are the key properties of [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate?

[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate has a molecular weight of 503.60 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate is sourced from PubChem (CID 92846825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).