(5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate

C22H29NO9SSi-2 — CID 22850868

About (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate

(5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate (PubChem CID 22850868) has the molecular formula C22H29NO9SSi-2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate.

Molecular Properties

• Compound Name: (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
• PubChem CID: 22850868
• Molecular Formula: C22H29NO9SSi-2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.13
• IUPAC Name: (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
• SMILES: COc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)O[C@H](C(=O)[O-])CC(=O)N[C@H](C(=O)[O-])CSC2
• InChI: InChI=1S/C22H31NO9SSi/c1-22(2,3)34(5,6)32-16-8-12(30-4)7-13-14(16)10-33-11-15(19(25)26)23-18(24)9-17(20(27)28)31-21(13)29/h7-8,15,17H,9-11H2,1-6H3,(H,23,24)(H,25,26)(H,27,28)/p-2/t15-,17-/m0/s1
• InChIKey: KWFNQNYWZSAVCN-RDJZCZTQSA-L
• XLogP: 0.23
• TPSA: 154.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?

The IUPAC name of (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate (CID 22850868) is (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate.

What is the SMILES notation for (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?

The canonical SMILES for (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate is COc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)O[C@H](C(=O)[O-])CC(=O)N[C@H](C(=O)[O-])CSC2.

What is the InChIKey of (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?

The InChIKey is KWFNQNYWZSAVCN-RDJZCZTQSA-L. The full InChI is InChI=1S/C22H31NO9SSi/c1-22(2,3)34(5,6)32-16-8-12(30-4)7-13-14(16)10-33-11-15(19(25)26)23-18(24)9-17(20(27)28)31-21(13)29/h7-8,15,17H,9-11H2,1-6H3,(H,23,24)(H,25,26)(H,27,28)/p-2/t15-,17-/m0/s1.

What are the key properties of (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?

(5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate has a molecular weight of 511.63 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate is sourced from PubChem (CID 22850868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).