tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate

C31H44O8Si — CID 71658829

About tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate

tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate (PubChem CID 71658829) has the molecular formula C31H44O8Si and a molecular weight of 572.77 g/mol. Its IUPAC name is tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
• PubChem CID: 71658829
• Molecular Formula: C31H44O8Si
• Molecular Weight: 572.77 g/mol
• Exact Mass: 572.28
• IUPAC Name: tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3C(O[Si](C)(C)C(C)(C)C)C[C@H]2C(=O)OC(C)(C)C)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C31H44O8Si/c1-30(2,3)38-29(32)21-16-22(39-40(10,11)31(4,5)6)19-14-23-24(37-17-36-23)15-20(19)27(21)18-12-25(33-7)28(35-9)26(13-18)34-8/h12-15,21-22,27H,16-17H2,1-11H3/t21-,22?,27-/m1/s1
• InChIKey: BYURPOJNYAVPET-ZJLZUVONSA-N
• XLogP: 7.00
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?

The IUPAC name of tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate (CID 71658829) is tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate.

What is the SMILES notation for tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?

The canonical SMILES for tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate is COc1cc([C@@H]2c3cc4c(cc3C(O[Si](C)(C)C(C)(C)C)C[C@H]2C(=O)OC(C)(C)C)OCO4)cc(OC)c1OC.

What is the InChIKey of tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?

The InChIKey is BYURPOJNYAVPET-ZJLZUVONSA-N. The full InChI is InChI=1S/C31H44O8Si/c1-30(2,3)38-29(32)21-16-22(39-40(10,11)31(4,5)6)19-14-23-24(37-17-36-23)15-20(19)27(21)18-12-25(33-7)28(35-9)26(13-18)34-8/h12-15,21-22,27H,16-17H2,1-11H3/t21-,22?,27-/m1/s1.

What are the key properties of tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?

tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 572.77 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 71658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).