[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane

C36H62O9Si — CID 101254346

About [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane

[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane (PubChem CID 101254346) has the molecular formula C36H62O9Si and a molecular weight of 666.97 g/mol. Its IUPAC name is [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane
• PubChem CID: 101254346
• Molecular Formula: C36H62O9Si
• Molecular Weight: 666.97 g/mol
• Exact Mass: 666.42
• IUPAC Name: [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane
• SMILES: C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](OCOC)C[C@@H](CC5COC(C)(C)OC5)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O[Si](C)(C)C
• InChI: InChI=1S/C36H62O9Si/c1-10-11-12-13-14-31-36(5,45-46(7,8)9)18-16-28-27(42-31)15-17-35(4)32(43-28)21-30-33(44-35)29(38-24-37-6)20-26(41-30)19-25-22-39-34(2,3)40-23-25/h10-12,25-33H,1,13-24H2,2-9H3/b12-11-/t26-,27+,28-,29+,30-,31-,32+,33+,35-,36+/m1/s1
• InChIKey: XOIMGGCWVTXYIW-XQYSLDONSA-N
• XLogP: 6.70
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.97
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane?

The IUPAC name of [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane (CID 101254346) is [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane.

What is the SMILES notation for [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane?

The canonical SMILES for [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane is C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](OCOC)C[C@@H](CC5COC(C)(C)OC5)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O[Si](C)(C)C.

What is the InChIKey of [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane?

The InChIKey is XOIMGGCWVTXYIW-XQYSLDONSA-N. The full InChI is InChI=1S/C36H62O9Si/c1-10-11-12-13-14-31-36(5,45-46(7,8)9)18-16-28-27(42-31)15-17-35(4)32(43-28)21-30-33(44-35)29(38-24-37-6)20-26(41-30)19-25-22-39-34(2,3)40-23-25/h10-12,25-33H,1,13-24H2,2-9H3/b12-11-/t26-,27+,28-,29+,30-,31-,32+,33+,35-,36+/m1/s1.

What are the key properties of [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane?

[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane has a molecular weight of 666.97 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane is sourced from PubChem (CID 101254346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).