(1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one

C22H32O3Si — CID 25259067

About (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one

(1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one (PubChem CID 25259067) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one.

Molecular Properties

• Compound Name: (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one
• PubChem CID: 25259067
• Molecular Formula: C22H32O3Si
• Molecular Weight: 372.58 g/mol
• Exact Mass: 372.21
• IUPAC Name: (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one
• SMILES: CC[C@]12c3ccc(O[Si](C)(C)C(C)(C)C)cc3CC[C@@H]1CC(=O)[C@H]1O[C@H]12
• InChI: InChI=1S/C22H32O3Si/c1-7-22-15(13-18(23)19-20(22)24-19)9-8-14-12-16(10-11-17(14)22)25-26(5,6)21(2,3)4/h10-12,15,19-20H,7-9,13H2,1-6H3/t15-,19-,20-,22-/m1/s1
• InChIKey: ULGJUGCORHEQMQ-GFACEEGYSA-N
• XLogP: 5.02
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one?

The IUPAC name of (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one (CID 25259067) is (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one.

What is the SMILES notation for (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one?

The canonical SMILES for (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one is CC[C@]12c3ccc(O[Si](C)(C)C(C)(C)C)cc3CC[C@@H]1CC(=O)[C@H]1O[C@H]12.

What is the InChIKey of (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one?

The InChIKey is ULGJUGCORHEQMQ-GFACEEGYSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-7-22-15(13-18(23)19-20(22)24-19)9-8-14-12-16(10-11-17(14)22)25-26(5,6)21(2,3)4/h10-12,15,19-20H,7-9,13H2,1-6H3/t15-,19-,20-,22-/m1/s1.

What are the key properties of (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one?

(1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one has a molecular weight of 372.58 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,13S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 25259067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).