(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one

C63H92O9Si2 — CID 139249843

About (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one

(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one (PubChem CID 139249843) has the molecular formula C63H92O9Si2 and a molecular weight of 1049.59 g/mol. Its IUPAC name is (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one.

Molecular Properties

• Compound Name: (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
• PubChem CID: 139249843
• Molecular Formula: C63H92O9Si2
• Molecular Weight: 1049.59 g/mol
• Exact Mass: 1048.63
• IUPAC Name: (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
• SMILES: COc1ccc(COC[C@H]2C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(=O)C(C)(C)[C@H](C[C@H]3C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)OCc3ccccc3)O2)cc1
• InChI: InChI=1S/C63H92O9Si2/c1-46(2)73(47(3)4,48(5)6)68-36-34-51-38-54(70-56(39-51)45-66-43-50-30-32-52(65-14)33-31-50)41-59(64)62(10,11)60(67-44-49-24-18-15-19-25-49)42-55-40-53(71-63(12,13)72-55)35-37-69-74(61(7,8)9,57-26-20-16-21-27-57)58-28-22-17-23-29-58/h15-34,46-48,53-56,60H,35-45H2,1-14H3/b51-34-/t53-,54-,55+,56+,60-/m0/s1
• InChIKey: XEEFLNLVQWQJKF-TYHLFMNGSA-N
• XLogP: 13.72
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.59
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one?

The IUPAC name of (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one (CID 139249843) is (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one.

What is the SMILES notation for (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one?

The canonical SMILES for (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one is COc1ccc(COC[C@H]2C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(=O)C(C)(C)[C@H](C[C@H]3C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)OCc3ccccc3)O2)cc1.

What is the InChIKey of (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one?

The InChIKey is XEEFLNLVQWQJKF-TYHLFMNGSA-N. The full InChI is InChI=1S/C63H92O9Si2/c1-46(2)73(47(3)4,48(5)6)68-36-34-51-38-54(70-56(39-51)45-66-43-50-30-32-52(65-14)33-31-50)41-59(64)62(10,11)60(67-44-49-24-18-15-19-25-49)42-55-40-53(71-63(12,13)72-55)35-37-69-74(61(7,8)9,57-26-20-16-21-27-57)58-28-22-17-23-29-58/h15-34,46-48,53-56,60H,35-45H2,1-14H3/b51-34-/t53-,54-,55+,56+,60-/m0/s1.

What are the key properties of (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one?

(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one has a molecular weight of 1049.59 g/mol, XLogP of 13.72, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one is sourced from PubChem (CID 139249843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).