(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one

C38H50O5Si — CID 102361173

About (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one

(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one (PubChem CID 102361173) has the molecular formula C38H50O5Si and a molecular weight of 614.90 g/mol. Its IUPAC name is (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
• PubChem CID: 102361173
• Molecular Formula: C38H50O5Si
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.34
• IUPAC Name: (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
• SMILES: C=C(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)[C@@H](OCc1ccc(OC)cc1)[C@H]1CCC(=O)O1
• InChI: InChI=1S/C38H50O5Si/c1-28(2)31(27-42-44(38(4,5)6,33-14-10-8-11-15-33)34-16-12-9-13-17-34)21-18-29(3)37(35-24-25-36(39)43-35)41-26-30-19-22-32(40-7)23-20-30/h8-17,19-20,22-23,28,31,35,37H,3,18,21,24-27H2,1-2,4-7H3/t31-,35+,37+/m0/s1
• InChIKey: AAKVGRHCSUZJAS-FCWLVIOWSA-N
• XLogP: 7.47
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one?

The IUPAC name of (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one (CID 102361173) is (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one.

What is the SMILES notation for (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one?

The canonical SMILES for (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one is C=C(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)[C@@H](OCc1ccc(OC)cc1)[C@H]1CCC(=O)O1.

What is the InChIKey of (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one?

The InChIKey is AAKVGRHCSUZJAS-FCWLVIOWSA-N. The full InChI is InChI=1S/C38H50O5Si/c1-28(2)31(27-42-44(38(4,5)6,33-14-10-8-11-15-33)34-16-12-9-13-17-34)21-18-29(3)37(35-24-25-36(39)43-35)41-26-30-19-22-32(40-7)23-20-30/h8-17,19-20,22-23,28,31,35,37H,3,18,21,24-27H2,1-2,4-7H3/t31-,35+,37+/m0/s1.

What are the key properties of (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one?

(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one has a molecular weight of 614.90 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one is sourced from PubChem (CID 102361173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).