(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

C30H26N2O6 — CID 40818225

About (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (PubChem CID 40818225) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.

Molecular Properties

• Compound Name: (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
• PubChem CID: 40818225
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)OC(C)(C)OC3=O)[C@H]3c4ccccc4C=NN23)cc1
• InChI: InChI=1S/C30H26N2O6/c1-29(2)37-27(34)30(28(35)38-29)23(18-9-5-4-6-10-18)24(25(33)19-13-15-21(36-3)16-14-19)32-26(30)22-12-8-7-11-20(22)17-31-32/h4-17,23-24,26H,1-3H3/t23-,24-,26+/m0/s1
• InChIKey: OQPIGDMJUDRWFB-KYPHJKQUSA-N
• XLogP: 4.26
• TPSA: 94.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?

The IUPAC name of (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (CID 40818225) is (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.

What is the SMILES notation for (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?

The canonical SMILES for (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)OC(C)(C)OC3=O)[C@H]3c4ccccc4C=NN23)cc1.

What is the InChIKey of (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?

The InChIKey is OQPIGDMJUDRWFB-KYPHJKQUSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-29(2)37-27(34)30(28(35)38-29)23(18-9-5-4-6-10-18)24(25(33)19-13-15-21(36-3)16-14-19)32-26(30)22-12-8-7-11-20(22)17-31-32/h4-17,23-24,26H,1-3H3/t23-,24-,26+/m0/s1.

What are the key properties of (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?

(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione has a molecular weight of 510.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is sourced from PubChem (CID 40818225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).