(1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

C22H40O5Si — CID 25001640

About (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

(1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (PubChem CID 25001640) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.

Molecular Properties

• Compound Name: (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
• PubChem CID: 25001640
• Molecular Formula: C22H40O5Si
• Molecular Weight: 412.64 g/mol
• Exact Mass: 412.26
• IUPAC Name: (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
• SMILES: C[C@@H]1/C=C/[C@H]2OC(C)(C)O[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)OC1
• InChI: InChI=1S/C22H40O5Si/c1-16-10-11-18-22(7,27-21(5,6)25-18)13-12-17(14-19(23)24-15-16)26-28(8,9)20(2,3)4/h10-11,16-18H,12-15H2,1-9H3/b11-10+/t16-,17+,18-,22+/m1/s1
• InChIKey: IDDRKGXZNUZTNE-QEIJUAOCSA-N
• XLogP: 5.21
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?

The IUPAC name of (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (CID 25001640) is (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.

What is the SMILES notation for (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?

The canonical SMILES for (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is C[C@@H]1/C=C/[C@H]2OC(C)(C)O[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)OC1.

What is the InChIKey of (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?

The InChIKey is IDDRKGXZNUZTNE-QEIJUAOCSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-16-10-11-18-22(7,27-21(5,6)25-18)13-12-17(14-19(23)24-15-16)26-28(8,9)20(2,3)4/h10-11,16-18H,12-15H2,1-9H3/b11-10+/t16-,17+,18-,22+/m1/s1.

What are the key properties of (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?

(1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one has a molecular weight of 412.64 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is sourced from PubChem (CID 25001640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).