2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate

C33H59IO5Si2 — CID 177427788

IUPAC2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate
SMILESCO[C@@H]([C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](/C(C)=C\I)[C@H]1C)[C@@H](C)/C=C/C=C/C=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C33H59IO5Si2/c1-24(19-17-15-16-18-20-28(35)37-21-22-40(12,13)14)29(36-11)26(3)31-27(4)30(25(2)23-34)38-41(39-31,32(5,6)7)33(8,9)10/h15-20,23-24,26-27,29-31H,21-22H2,1-14H3/b16-15+,19-17+,20-18+,25-23-/t24-,26+,27+,29+,30-,31+/m0/s1
InChIKeyMADWWLRIYFYEIM-BOYHHFQOSA-N
MW718.91 g/mol
LogP9.62
Rot. Bonds12

About 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate

2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate (PubChem CID 177427788) has the molecular formula C33H59IO5Si2 and a molecular weight of 718.91 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate
PubChem CID177427788
Molecular FormulaC33H59IO5Si2
Molecular Weight718.91 g/mol
Exact Mass718.29
IUPAC Name2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate
SMILESCO[C@@H]([C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](/C(C)=C\I)[C@H]1C)[C@@H](C)/C=C/C=C/C=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C33H59IO5Si2/c1-24(19-17-15-16-18-20-28(35)37-21-22-40(12,13)14)29(36-11)26(3)31-27(4)30(25(2)23-34)38-41(39-31,32(5,6)7)33(8,9)10/h15-20,23-24,26-27,29-31H,21-22H2,1-14H3/b16-15+,19-17+,20-18+,25-23-/t24-,26+,27+,29+,30-,31+/m0/s1
InChIKeyMADWWLRIYFYEIM-BOYHHFQOSA-N
XLogP9.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.91
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate?
The IUPAC name of 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate (CID 177427788) is 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate.
What is the SMILES notation for 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate?
The canonical SMILES for 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate is CO[C@@H]([C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](/C(C)=C\I)[C@H]1C)[C@@H](C)/C=C/C=C/C=C/C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate?
The InChIKey is MADWWLRIYFYEIM-BOYHHFQOSA-N. The full InChI is InChI=1S/C33H59IO5Si2/c1-24(19-17-15-16-18-20-28(35)37-21-22-40(12,13)14)29(36-11)26(3)31-27(4)30(25(2)23-34)38-41(39-31,32(5,6)7)33(8,9)10/h15-20,23-24,26-27,29-31H,21-22H2,1-14H3/b16-15+,19-17+,20-18+,25-23-/t24-,26+,27+,29+,30-,31+/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate?
2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate has a molecular weight of 718.91 g/mol, XLogP of 9.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2E,4E,6E,8S,9R,10R)-10-[(4R,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-9-methoxy-8-methylundeca-2,4,6-trienoate is sourced from PubChem (CID 177427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).