methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate

C44H54O9Si — CID 90195735

About methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate

methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 90195735) has the molecular formula C44H54O9Si and a molecular weight of 754.99 g/mol. Its IUPAC name is methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 90195735
• Molecular Formula: C44H54O9Si
• Molecular Weight: 754.99 g/mol
• Exact Mass: 754.35
• IUPAC Name: methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(OC)cc(-c2cccc([C@H]3OC(C)(C)O[C@@H]3C(O)/C=C\C[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)c1C(=O)OC
• InChI: InChI=1S/C44H54O9Si/c1-30(53-54(43(2,3)4,34-21-12-10-13-22-34)35-23-14-11-15-24-35)18-16-25-37(45)41-40(51-44(5,6)52-41)32-20-17-19-31(26-32)36-27-33(48-8)28-38(50-29-47-7)39(36)42(46)49-9/h10-17,19-28,30,37,40-41,45H,18,29H2,1-9H3/b25-16-/t30-,37?,40-,41-/m1/s1
• InChIKey: DZUZCTCKLGXVCS-YGJSYGHJSA-N
• XLogP: 7.60
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.99
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 90195735) is methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(-c2cccc([C@H]3OC(C)(C)O[C@@H]3C(O)/C=C\C[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)c1C(=O)OC.

What is the InChIKey of methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is DZUZCTCKLGXVCS-YGJSYGHJSA-N. The full InChI is InChI=1S/C44H54O9Si/c1-30(53-54(43(2,3)4,34-21-12-10-13-22-34)35-23-14-11-15-24-35)18-16-25-37(45)41-40(51-44(5,6)52-41)32-20-17-19-31(26-32)36-27-33(48-8)28-38(50-29-47-7)39(36)42(46)49-9/h10-17,19-28,30,37,40-41,45H,18,29H2,1-9H3/b25-16-/t30-,37?,40-,41-/m1/s1.

What are the key properties of methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate?

methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 754.99 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(4R,5R)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 90195735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).