prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate

C73H142O16Si5 — CID 11400673

About prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate

prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate (PubChem CID 11400673) has the molecular formula C73H142O16Si5 and a molecular weight of 1416.35 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
• PubChem CID: 11400673
• Molecular Formula: C73H142O16Si5
• Molecular Weight: 1416.35 g/mol
• Exact Mass: 1414.91
• IUPAC Name: prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
• SMILES: C=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)[C@@H](O[Si](CC)(CC)CC)/C(=C\CO[Si](CC)(CC)CC)[C@@H]3O[Si](CC)(CC)CC)O2)(OC)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C73H142O16Si5/c1-32-45-79-63(74)49-57(86-90(28,29)66(12,13)14)47-56-48-62(87-91(30,31)67(15,16)17)69(20,21)72(77-26,83-56)53-58-52-71(75-24,76-25)51-55(81-58)42-44-68(18,19)73(78-27)65(89-94(39-8,40-9)41-10)59(43-46-80-92(33-2,34-3)35-4)64(88-93(36-5,37-6)38-7)61(85-73)50-60-54(11)82-70(22,23)84-60/h32,42-44,54-58,60-62,64-65H,1,33-41,45-53H2,2-31H3/b44-42+,59-43+/t54-,55+,56-,57-,58+,60-,61-,62+,64+,65+,72+,73-/m1/s1
• InChIKey: HIZWTXZUGSXNAG-PGWJEGDWSA-N
• XLogP: 18.34
• TPSA: 155.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.35
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?

The IUPAC name of prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate (CID 11400673) is prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate.

What is the SMILES notation for prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?

The canonical SMILES for prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate is C=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)[C@@H](O[Si](CC)(CC)CC)/C(=C\CO[Si](CC)(CC)CC)[C@@H]3O[Si](CC)(CC)CC)O2)(OC)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?

The InChIKey is HIZWTXZUGSXNAG-PGWJEGDWSA-N. The full InChI is InChI=1S/C73H142O16Si5/c1-32-45-79-63(74)49-57(86-90(28,29)66(12,13)14)47-56-48-62(87-91(30,31)67(15,16)17)69(20,21)72(77-26,83-56)53-58-52-71(75-24,76-25)51-55(81-58)42-44-68(18,19)73(78-27)65(89-94(39-8,40-9)41-10)59(43-46-80-92(33-2,34-3)35-4)64(88-93(36-5,37-6)38-7)61(85-73)50-60-54(11)82-70(22,23)84-60/h32,42-44,54-58,60-62,64-65H,1,33-41,45-53H2,2-31H3/b44-42+,59-43+/t54-,55+,56-,57-,58+,60-,61-,62+,64+,65+,72+,73-/m1/s1.

What are the key properties of prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?

prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate has a molecular weight of 1416.35 g/mol, XLogP of 18.34, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate is sourced from PubChem (CID 11400673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).