(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one

C28H46O4Si — CID 91502167

About (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one

(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one (PubChem CID 91502167) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one.

Molecular Properties

• Compound Name: (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one
• PubChem CID: 91502167
• Molecular Formula: C28H46O4Si
• Molecular Weight: 474.76 g/mol
• Exact Mass: 474.32
• IUPAC Name: (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one
• SMILES: CC1(C)OC2=C3CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1
• InChI: InChI=1S/C28H46O4Si/c1-25(2,3)33(8,9)32-21-11-10-18-22-19(13-15-28(18,21)7)27(6)14-12-17(29)16-20(27)23-24(22)31-26(4,5)30-23/h18-19,21-22,24H,10-16H2,1-9H3/t18?,19?,21-,22?,24+,27+,28-/m0/s1
• InChIKey: FXVIUXJAHWFVFG-YZKNSWKASA-N
• XLogP: 7.00
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.76
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?

The IUPAC name of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one (CID 91502167) is (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one.

What is the SMILES notation for (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?

The canonical SMILES for (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one is CC1(C)OC2=C3CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1.

What is the InChIKey of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?

The InChIKey is FXVIUXJAHWFVFG-YZKNSWKASA-N. The full InChI is InChI=1S/C28H46O4Si/c1-25(2,3)33(8,9)32-21-11-10-18-22-19(13-15-28(18,21)7)27(6)14-12-17(29)16-20(27)23-24(22)31-26(4,5)30-23/h18-19,21-22,24H,10-16H2,1-9H3/t18?,19?,21-,22?,24+,27+,28-/m0/s1.

What are the key properties of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?

(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one has a molecular weight of 474.76 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one is sourced from PubChem (CID 91502167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).