(1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol

C44H82O9Si2 — CID 175882121

About (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol

(1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol (PubChem CID 175882121) has the molecular formula C44H82O9Si2 and a molecular weight of 811.30 g/mol. Its IUPAC name is (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol.

Molecular Properties

• Compound Name: (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol
• PubChem CID: 175882121
• Molecular Formula: C44H82O9Si2
• Molecular Weight: 811.30 g/mol
• Exact Mass: 810.55
• IUPAC Name: (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol
• SMILES: C=CCC/C=C/[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H](C/C=C/[C@@H]2OC3CC(O[C@H]3COCOCCOC)[C@H]2C)O1
• InChI: InChI=1S/C44H82O9Si2/c1-14-18-19-20-22-36(45)44(53-54(15-2,16-3)17-4)42-28-40(52-55(31(5)6,32(7)8)33(9)10)35(12)38(50-42)24-21-23-37-34(11)39-27-41(49-37)43(51-39)29-48-30-47-26-25-46-13/h14,20-23,31-45H,1,15-19,24-30H2,2-13H3/b22-20+,23-21+/t34-,35-,36+,37-,38+,39?,40-,41?,42-,43-,44-/m0/s1
• InChIKey: NNHSXIFFGVXXJG-MVFRDEJPSA-N
• XLogP: 9.76
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.30
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol?

The IUPAC name of (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol (CID 175882121) is (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol.

What is the SMILES notation for (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol?

The canonical SMILES for (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol is C=CCC/C=C/[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H](C/C=C/[C@@H]2OC3CC(O[C@H]3COCOCCOC)[C@H]2C)O1.

What is the InChIKey of (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol?

The InChIKey is NNHSXIFFGVXXJG-MVFRDEJPSA-N. The full InChI is InChI=1S/C44H82O9Si2/c1-14-18-19-20-22-36(45)44(53-54(15-2,16-3)17-4)42-28-40(52-55(31(5)6,32(7)8)33(9)10)35(12)38(50-42)24-21-23-37-34(11)39-27-41(49-37)43(51-39)29-48-30-47-26-25-46-13/h14,20-23,31-45H,1,15-19,24-30H2,2-13H3/b22-20+,23-21+/t34-,35-,36+,37-,38+,39?,40-,41?,42-,43-,44-/m0/s1.

What are the key properties of (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol?

(1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol has a molecular weight of 811.30 g/mol, XLogP of 9.76, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol is sourced from PubChem (CID 175882121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).