[(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate

C33H29NO8 — CID 98379396

About [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate

[(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate (PubChem CID 98379396) has the molecular formula C33H29NO8 and a molecular weight of 567.59 g/mol. Its IUPAC name is [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate
• PubChem CID: 98379396
• Molecular Formula: C33H29NO8
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.19
• IUPAC Name: [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate
• SMILES: COc1cc([C@H]2[C@@H](C(C)=O)N3c4c(cccc4OC(C)=O)C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC
• InChI: InChI=1S/C33H29NO8/c1-17(35)28-27(20-15-24(39-3)30(41-5)25(16-20)40-4)33(31(37)21-10-6-7-11-22(21)32(33)38)26-14-13-19-9-8-12-23(42-18(2)36)29(19)34(26)28/h6-16,26-28H,1-5H3/t26-,27+,28-/m1/s1
• InChIKey: FDWXBXCYVDUYBC-OZNIXHKMSA-N
• XLogP: 4.66
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The IUPAC name of [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate (CID 98379396) is [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate.

What is the SMILES notation for [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The canonical SMILES for [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate is COc1cc([C@H]2[C@@H](C(C)=O)N3c4c(cccc4OC(C)=O)C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC.

What is the InChIKey of [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The InChIKey is FDWXBXCYVDUYBC-OZNIXHKMSA-N. The full InChI is InChI=1S/C33H29NO8/c1-17(35)28-27(20-15-24(39-3)30(41-5)25(16-20)40-4)33(31(37)21-10-6-7-11-22(21)32(33)38)26-14-13-19-9-8-12-23(42-18(2)36)29(19)34(26)28/h6-16,26-28H,1-5H3/t26-,27+,28-/m1/s1.

What are the key properties of [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

[(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate has a molecular weight of 567.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3aR)-1-acetyl-1',3'-dioxo-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate is sourced from PubChem (CID 98379396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).