(3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate

C29H41NO6 — CID 22849857

About (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate

(3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate (PubChem CID 22849857) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

• Compound Name: (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
• PubChem CID: 22849857
• Molecular Formula: C29H41NO6
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.29
• IUPAC Name: (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
• SMILES: COc1cc(OC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC
• InChI: InChI=1S/C29H41NO6/c1-28-13-11-20-18(7-10-24-29(20,2)14-12-25(31)30(24)3)19(28)8-9-21(28)27(32)36-17-15-22(33-4)26(35-6)23(16-17)34-5/h15-16,18-21,24H,7-14H2,1-6H3/t18-,19-,20-,21+,24+,28-,29+/m0/s1
• InChIKey: WUCPBYGGWQLLSW-LPGAFIJVSA-N
• XLogP: 5.10
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

The IUPAC name of (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate (CID 22849857) is (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate.

What is the SMILES notation for (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

The canonical SMILES for (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate is COc1cc(OC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC.

What is the InChIKey of (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

The InChIKey is WUCPBYGGWQLLSW-LPGAFIJVSA-N. The full InChI is InChI=1S/C29H41NO6/c1-28-13-11-20-18(7-10-24-29(20,2)14-12-25(31)30(24)3)19(28)8-9-21(28)27(32)36-17-15-22(33-4)26(35-6)23(16-17)34-5/h15-16,18-21,24H,7-14H2,1-6H3/t18-,19-,20-,21+,24+,28-,29+/m0/s1.

What are the key properties of (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

(3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 22849857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).