[(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate

C35H70IO8PSi2 — CID 101152827

About [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate

[(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate (PubChem CID 101152827) has the molecular formula C35H70IO8PSi2 and a molecular weight of 832.99 g/mol. Its IUPAC name is [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate.

Molecular Properties

• Compound Name: [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate
• PubChem CID: 101152827
• Molecular Formula: C35H70IO8PSi2
• Molecular Weight: 832.99 g/mol
• Exact Mass: 832.34
• IUPAC Name: [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate
• SMILES: CCOP(=O)(CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I)[C@@H](C)[C@@H](OC)/C(C)=C/CO[Si](C(C)C)(C(C)C)C(C)C)OCC
• InChI: InChI=1S/C35H70IO8PSi2/c1-18-40-45(38,41-19-2)24-33(37)43-32(22-31(29(10)23-36)44-46(16,17)35(12,13)14)30(11)34(39-15)28(9)20-21-42-47(25(3)4,26(5)6)27(7)8/h20,23,25-27,30-32,34H,18-19,21-22,24H2,1-17H3/b28-20+,29-23+/t30-,31+,32+,34+/m1/s1
• InChIKey: JZDNCCNANYJNHZ-PTWDXHNLSA-N
• XLogP: 11.07
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.99
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate?

The IUPAC name of [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate (CID 101152827) is [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate.

What is the SMILES notation for [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate?

The canonical SMILES for [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I)[C@@H](C)[C@@H](OC)/C(C)=C/CO[Si](C(C)C)(C(C)C)C(C)C)OCC.

What is the InChIKey of [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate?

The InChIKey is JZDNCCNANYJNHZ-PTWDXHNLSA-N. The full InChI is InChI=1S/C35H70IO8PSi2/c1-18-40-45(38,41-19-2)24-33(37)43-32(22-31(29(10)23-36)44-46(16,17)35(12,13)14)30(11)34(39-15)28(9)20-21-42-47(25(3)4,26(5)6)27(7)8/h20,23,25-27,30-32,34H,18-19,21-22,24H2,1-17H3/b28-20+,29-23+/t30-,31+,32+,34+/m1/s1.

What are the key properties of [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate?

[(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate has a molecular weight of 832.99 g/mol, XLogP of 11.07, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 101152827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).