tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane

C40H77IO4Si2 — CID 134932612

About tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane

tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane (PubChem CID 134932612) has the molecular formula C40H77IO4Si2 and a molecular weight of 805.13 g/mol. Its IUPAC name is tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
• PubChem CID: 134932612
• Molecular Formula: C40H77IO4Si2
• Molecular Weight: 805.13 g/mol
• Exact Mass: 804.44
• IUPAC Name: tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
• SMILES: C=C/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I
• InChI: InChI=1S/C40H77IO4Si2/c1-20-21-22-32(9)38(43-27-42-17)36(13)39(45-47(28(2)3,29(4)5)30(6)7)35(12)26-31(8)25-34(11)37(33(10)23-24-41)44-46(18,19)40(14,15)16/h20-25,28-30,32-39H,1,26-27H2,2-19H3/b22-21-,24-23-,31-25-/t32-,33-,34-,35-,36+,37-,38-,39+/m0/s1
• InChIKey: DOQDCZVWRFSLIK-QPBCYFOLSA-N
• XLogP: 13.13
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.13
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane (CID 134932612) is tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane is C=C/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I.

What is the InChIKey of tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane?

The InChIKey is DOQDCZVWRFSLIK-QPBCYFOLSA-N. The full InChI is InChI=1S/C40H77IO4Si2/c1-20-21-22-32(9)38(43-27-42-17)36(13)39(45-47(28(2)3,29(4)5)30(6)7)35(12)26-31(8)25-34(11)37(33(10)23-24-41)44-46(18,19)40(14,15)16/h20-25,28-30,32-39H,1,26-27H2,2-19H3/b22-21-,24-23-,31-25-/t32-,33-,34-,35-,36+,37-,38-,39+/m0/s1.

What are the key properties of tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane?

tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane has a molecular weight of 805.13 g/mol, XLogP of 13.13, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 134932612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).