sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate

C27H17ClNNaO8 — CID 23699543

About sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate

sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate (PubChem CID 23699543) has the molecular formula C27H17ClNNaO8 and a molecular weight of 541.88 g/mol. Its IUPAC name is sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate.

Molecular Properties

• Compound Name: sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
• PubChem CID: 23699543
• Molecular Formula: C27H17ClNNaO8
• Molecular Weight: 541.88 g/mol
• Exact Mass: 541.05
• IUPAC Name: sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
• SMILES: O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccc(Cl)cc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C27H18ClNO8.Na/c28-14-7-5-13(6-8-14)22-20(25(32)29-15-9-10-18-19(11-15)36-12-35-18)21(26(33)34)27(37-22)23(30)16-3-1-2-4-17(16)24(27)31;/h1-11,20-22H,12H2,(H,29,32)(H,33,34);/q;+1/p-1/t20-,21-,22-;/m1./s1
• InChIKey: NPNOVRSALVXMAT-AFYLVLOISA-M
• XLogP: -0.42
• TPSA: 131.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.88
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

The IUPAC name of sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate (CID 23699543) is sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate.

What is the SMILES notation for sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

The canonical SMILES for sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate is O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccc(Cl)cc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

The InChIKey is NPNOVRSALVXMAT-AFYLVLOISA-M. The full InChI is InChI=1S/C27H18ClNO8.Na/c28-14-7-5-13(6-8-14)22-20(25(32)29-15-9-10-18-19(11-15)36-12-35-18)21(26(33)34)27(37-22)23(30)16-3-1-2-4-17(16)24(27)31;/h1-11,20-22H,12H2,(H,29,32)(H,33,34);/q;+1/p-1/t20-,21-,22-;/m1./s1.

What are the key properties of sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate has a molecular weight of 541.88 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate is sourced from PubChem (CID 23699543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).