(E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol

C67H96O8Si3 — CID 140867309

About (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol

(E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol (PubChem CID 140867309) has the molecular formula C67H96O8Si3 and a molecular weight of 1113.75 g/mol. Its IUPAC name is (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol
• PubChem CID: 140867309
• Molecular Formula: C67H96O8Si3
• Molecular Weight: 1113.75 g/mol
• Exact Mass: 1112.64
• IUPAC Name: (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol
• SMILES: C=C1C[C@H](/C=C/CO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1
• InChI: InChI=1S/C67H96O8Si3/c1-14-76(15-2,16-3)75-65-51(7)64-62(72-63(65)46-60-50(6)48(4)44-53(71-60)39-40-58-49(5)45-52(70-58)30-29-42-68)47-61(74-78(67(11,12)13,56-35-25-19-26-36-56)57-37-27-20-28-38-57)59(73-64)41-43-69-77(66(8,9)10,54-31-21-17-22-32-54)55-33-23-18-24-34-55/h17-38,48,51-53,58-65,68H,5-6,14-16,39-47H2,1-4,7-13H3/b30-29+/t48-,51+,52+,53+,58+,59-,60-,61-,62+,63+,64+,65-/m1/s1
• InChIKey: QRXDDNLWITXSHH-LMKPJKKDSA-N
• XLogP: 12.63
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.75
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol?

The IUPAC name of (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol (CID 140867309) is (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol.

What is the SMILES notation for (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol?

The canonical SMILES for (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol is C=C1C[C@H](/C=C/CO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1.

What is the InChIKey of (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol?

The InChIKey is QRXDDNLWITXSHH-LMKPJKKDSA-N. The full InChI is InChI=1S/C67H96O8Si3/c1-14-76(15-2,16-3)75-65-51(7)64-62(72-63(65)46-60-50(6)48(4)44-53(71-60)39-40-58-49(5)45-52(70-58)30-29-42-68)47-61(74-78(67(11,12)13,56-35-25-19-26-36-56)57-37-27-20-28-38-57)59(73-64)41-43-69-77(66(8,9)10,54-31-21-17-22-32-54)55-33-23-18-24-34-55/h17-38,48,51-53,58-65,68H,5-6,14-16,39-47H2,1-4,7-13H3/b30-29+/t48-,51+,52+,53+,58+,59-,60-,61-,62+,63+,64+,65-/m1/s1.

What are the key properties of (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol?

(E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol has a molecular weight of 1113.75 g/mol, XLogP of 12.63, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 140867309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).