(3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione

C24H17NO5 — CID 98416454

About (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione

(3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione (PubChem CID 98416454) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione.

Molecular Properties

• Compound Name: (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
• PubChem CID: 98416454
• Molecular Formula: C24H17NO5
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.11
• IUPAC Name: (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@H]2c1ccccc1
• InChI: InChI=1S/C24H17NO5/c26-22-17-13-7-8-14-18(17)23(27)24(22)19(15-9-3-1-4-10-15)20(25(28)29)21(30-24)16-11-5-2-6-12-16/h1-14,19-21H/t19-,20+,21-/m1/s1
• InChIKey: KTUUHORZVGWSQT-QHAWAJNXSA-N
• XLogP: 4.01
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione?

The IUPAC name of (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione (CID 98416454) is (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione.

What is the SMILES notation for (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione?

The canonical SMILES for (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione is O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@H]2c1ccccc1.

What is the InChIKey of (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione?

The InChIKey is KTUUHORZVGWSQT-QHAWAJNXSA-N. The full InChI is InChI=1S/C24H17NO5/c26-22-17-13-7-8-14-18(17)23(27)24(22)19(15-9-3-1-4-10-15)20(25(28)29)21(30-24)16-11-5-2-6-12-16/h1-14,19-21H/t19-,20+,21-/m1/s1.

What are the key properties of (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione?

(3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione has a molecular weight of 399.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione is sourced from PubChem (CID 98416454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).