[(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

C28H48O11Si — CID 177481347

About [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

[(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 177481347) has the molecular formula C28H48O11Si and a molecular weight of 588.77 g/mol. Its IUPAC name is [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
• PubChem CID: 177481347
• Molecular Formula: C28H48O11Si
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]12
• InChI: InChI=1S/C28H48O11Si/c1-15(29)32-16-12-19(33-18-14-31-40(25(2,3)4,26(5,6)7)39-20(16)18)30-13-17-21-22(36-27(8,9)35-21)23-24(34-17)38-28(10,11)37-23/h16-24H,12-14H2,1-11H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-/m1/s1
• InChIKey: CKHFHYVMKSYXKL-IUYKSCLISA-N
• XLogP: 3.90
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?

The IUPAC name of [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 177481347) is [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=O)O[C@@H]1C[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]12.

What is the InChIKey of [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?

The InChIKey is CKHFHYVMKSYXKL-IUYKSCLISA-N. The full InChI is InChI=1S/C28H48O11Si/c1-15(29)32-16-12-19(33-18-14-31-40(25(2,3)4,26(5,6)7)39-20(16)18)30-13-17-21-22(36-27(8,9)35-21)23-24(34-17)38-28(10,11)37-23/h16-24H,12-14H2,1-11H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-/m1/s1.

What are the key properties of [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?

[(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 588.77 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 177481347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).