(3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one

C26H30Cl2O5Si — CID 167678407

About (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one

(3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one (PubChem CID 167678407) has the molecular formula C26H30Cl2O5Si and a molecular weight of 521.51 g/mol. Its IUPAC name is (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one.

Molecular Properties

• Compound Name: (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one
• PubChem CID: 167678407
• Molecular Formula: C26H30Cl2O5Si
• Molecular Weight: 521.51 g/mol
• Exact Mass: 520.12
• IUPAC Name: (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one
• SMILES: CC1(C)O[C@H]2O[C@]3(CC(=O)C3(Cl)Cl)C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
• InChI: InChI=1S/C26H30Cl2O5Si/c1-23(2,3)34(17-12-8-6-9-13-17,18-14-10-7-11-15-18)33-21-20-22(31-24(4,5)30-20)32-25(21)16-19(29)26(25,27)28/h6-15,20-22H,16H2,1-5H3/t20-,21?,22-,25+/m0/s1
• InChIKey: MYHOCNSXVVRAGE-GAOPWCJCSA-N
• XLogP: 4.32
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one?

The IUPAC name of (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one (CID 167678407) is (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one.

What is the SMILES notation for (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one?

The canonical SMILES for (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one is CC1(C)O[C@H]2O[C@]3(CC(=O)C3(Cl)Cl)C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.

What is the InChIKey of (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one?

The InChIKey is MYHOCNSXVVRAGE-GAOPWCJCSA-N. The full InChI is InChI=1S/C26H30Cl2O5Si/c1-23(2,3)34(17-12-8-6-9-13-17,18-14-10-7-11-15-18)33-21-20-22(31-24(4,5)30-20)32-25(21)16-19(29)26(25,27)28/h6-15,20-22H,16H2,1-5H3/t20-,21?,22-,25+/m0/s1.

What are the key properties of (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one?

(3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one has a molecular weight of 521.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one is sourced from PubChem (CID 167678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).