1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone

C32H38O6Si — CID 10886103

About 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone (PubChem CID 10886103) has the molecular formula C32H38O6Si and a molecular weight of 546.74 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
• PubChem CID: 10886103
• Molecular Formula: C32H38O6Si
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
• SMILES: CC1(C)O[C@H]2O[C@H](C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)[C@H]2O1
• InChI: InChI=1S/C32H38O6Si/c1-31(2,3)39(24-17-11-7-12-18-24,25-19-13-8-14-20-25)35-22-26(33)27-28(34-21-23-15-9-6-10-16-23)29-30(36-27)38-32(4,5)37-29/h6-20,27-30H,21-22H2,1-5H3/t27-,28+,29-,30-/m1/s1
• InChIKey: KZKQOXLJWCVVKB-GOGZTAQTSA-N
• XLogP: 4.59
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone?

The IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone (CID 10886103) is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone.

What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone?

The canonical SMILES for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone is CC1(C)O[C@H]2O[C@H](C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)[C@H]2O1.

What is the InChIKey of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone?

The InChIKey is KZKQOXLJWCVVKB-GOGZTAQTSA-N. The full InChI is InChI=1S/C32H38O6Si/c1-31(2,3)39(24-17-11-7-12-18-24,25-19-13-8-14-20-25)35-22-26(33)27-28(34-21-23-15-9-6-10-16-23)29-30(36-27)38-32(4,5)37-29/h6-20,27-30H,21-22H2,1-5H3/t27-,28+,29-,30-/m1/s1.

What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone?

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone has a molecular weight of 546.74 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone is sourced from PubChem (CID 10886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).