benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate

C34H40N2O7Si — CID 102029542

About benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate

benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate (PubChem CID 102029542) has the molecular formula C34H40N2O7Si and a molecular weight of 616.79 g/mol. Its IUPAC name is benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate.

Molecular Properties

• Compound Name: benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate
• PubChem CID: 102029542
• Molecular Formula: C34H40N2O7Si
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.26
• IUPAC Name: benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate
• SMILES: CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=C[C@H](C(=O)OCc3ccccc3)[C@@H]12
• InChI: InChI=1S/C34H40N2O7Si/c1-33(2,3)44(6,7)43-34-25(37)19-18-24(32(39)41-21-23-16-12-9-13-17-23)27(34)28(36(4)5)29-26(30(34)38)31(35-42-29)40-20-22-14-10-8-11-15-22/h8-19,24,27-28H,20-21H2,1-7H3/t24-,27-,28-,34+/m0/s1
• InChIKey: CKLPCMNKPUMNSP-UCZUQDLNSA-N
• XLogP: 5.93
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate?

The IUPAC name of benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate (CID 102029542) is benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate.

What is the SMILES notation for benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate?

The canonical SMILES for benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=C[C@H](C(=O)OCc3ccccc3)[C@@H]12.

What is the InChIKey of benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate?

The InChIKey is CKLPCMNKPUMNSP-UCZUQDLNSA-N. The full InChI is InChI=1S/C34H40N2O7Si/c1-33(2,3)44(6,7)43-34-25(37)19-18-24(32(39)41-21-23-16-12-9-13-17-23)27(34)28(36(4)5)29-26(30(34)38)31(35-42-29)40-20-22-14-10-8-11-15-22/h8-19,24,27-28H,20-21H2,1-7H3/t24-,27-,28-,34+/m0/s1.

What are the key properties of benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate?

benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate has a molecular weight of 616.79 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate is sourced from PubChem (CID 102029542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).