6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide

C90H142IO8PSi2 — CID 159909879

IUPAC6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide
SMILESCC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2oc(=O)ccc2c1.CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C49H76O3PSi.C41H66O5Si.HI/c1-15-16-26-38(3)42(7)43(8)48(52-54(13,14)49(9,10)11)40(5)34-37(2)33-39(4)47(51-36-50-12)41(6)35-53(44-27-20-17-21-28-44,45-29-22-18-23-30-45)46-31-24-19-25-32-46;1-15-16-17-29(3)33(7)34(8)40(46-47(13,14)41(9,10)11)32(6)25-28(2)24-31(5)39(44-27-43-12)30(4)18-19-35-20-22-37-36(26-35)21-23-38(42)45-37;/h16-33,38-43,47-48H,15,34-36H2,1-14H3;16-24,26,29-34,39-40H,15,25,27H2,1-14H3;1H/q+1;;/p-1/b26-16-,37-33-;17-16-,19-18-,28-24-;/t38?,39-,40-,41?,42-,43+,47+,48+;29?,30?,31-,32-,33-,34+,39-,40+;/m00./s1
InChIKeyKYLXASMUPQCUQW-BSGGUJEQSA-M
MW1566.17 g/mol
LogP20.79
Rot. Bonds39

About 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide

6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide (PubChem CID 159909879) has the molecular formula C90H142IO8PSi2 and a molecular weight of 1566.17 g/mol. Its IUPAC name is 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide.

Molecular Properties

Compound Name6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide
PubChem CID159909879
Molecular FormulaC90H142IO8PSi2
Molecular Weight1566.17 g/mol
Exact Mass1564.90
IUPAC Name6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide
SMILESCC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2oc(=O)ccc2c1.CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C49H76O3PSi.C41H66O5Si.HI/c1-15-16-26-38(3)42(7)43(8)48(52-54(13,14)49(9,10)11)40(5)34-37(2)33-39(4)47(51-36-50-12)41(6)35-53(44-27-20-17-21-28-44,45-29-22-18-23-30-45)46-31-24-19-25-32-46;1-15-16-17-29(3)33(7)34(8)40(46-47(13,14)41(9,10)11)32(6)25-28(2)24-31(5)39(44-27-43-12)30(4)18-19-35-20-22-37-36(26-35)21-23-38(42)45-37;/h16-33,38-43,47-48H,15,34-36H2,1-14H3;16-24,26,29-34,39-40H,15,25,27H2,1-14H3;1H/q+1;;/p-1/b26-16-,37-33-;17-16-,19-18-,28-24-;/t38?,39-,40-,41?,42-,43+,47+,48+;29?,30?,31-,32-,33-,34+,39-,40+;/m00./s1
InChIKeyKYLXASMUPQCUQW-BSGGUJEQSA-M
XLogP20.79
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001566.17
LogP ≤ 520.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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'}

Analyze 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide?
The IUPAC name of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide (CID 159909879) is 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide.
What is the SMILES notation for 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide?
The canonical SMILES for 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide is CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2oc(=O)ccc2c1.CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide?
The InChIKey is KYLXASMUPQCUQW-BSGGUJEQSA-M. The full InChI is InChI=1S/C49H76O3PSi.C41H66O5Si.HI/c1-15-16-26-38(3)42(7)43(8)48(52-54(13,14)49(9,10)11)40(5)34-37(2)33-39(4)47(51-36-50-12)41(6)35-53(44-27-20-17-21-28-44,45-29-22-18-23-30-45)46-31-24-19-25-32-46;1-15-16-17-29(3)33(7)34(8)40(46-47(13,14)41(9,10)11)32(6)25-28(2)24-31(5)39(44-27-43-12)30(4)18-19-35-20-22-37-36(26-35)21-23-38(42)45-37;/h16-33,38-43,47-48H,15,34-36H2,1-14H3;16-24,26,29-34,39-40H,15,25,27H2,1-14H3;1H/q+1;;/p-1/b26-16-,37-33-;17-16-,19-18-,28-24-;/t38?,39-,40-,41?,42-,43+,47+,48+;29?,30?,31-,32-,33-,34+,39-,40+;/m00./s1.
What are the key properties of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide?
6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide has a molecular weight of 1566.17 g/mol, XLogP of 20.79, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide is sourced from PubChem (CID 159909879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).