[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate

C29H57IO6Si — CID 155619164

IUPAC[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57IO6Si/c1-14-24(36-37(12,13)29(6,7)8)19-26(33-10)20(2)15-16-25(35-28(31)23(5)32-9)22(4)27(34-11)21(3)17-18-30/h17-18,20-27H,14-16,19H2,1-13H3/b18-17+/t20-,21+,22-,23+,24+,25+,26-,27+/m0/s1
InChIKeyWLLCVIHDRJKKNY-OGQKOKGCSA-N
MW656.76 g/mol
LogP7.79
Rot. Bonds18

About [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate

[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate (PubChem CID 155619164) has the molecular formula C29H57IO6Si and a molecular weight of 656.76 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate
PubChem CID155619164
Molecular FormulaC29H57IO6Si
Molecular Weight656.76 g/mol
Exact Mass656.30
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57IO6Si/c1-14-24(36-37(12,13)29(6,7)8)19-26(33-10)20(2)15-16-25(35-28(31)23(5)32-9)22(4)27(34-11)21(3)17-18-30/h17-18,20-27H,14-16,19H2,1-13H3/b18-17+/t20-,21+,22-,23+,24+,25+,26-,27+/m0/s1
InChIKeyWLLCVIHDRJKKNY-OGQKOKGCSA-N
XLogP7.79
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,3R,4R,5S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate
CID 155619148
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 155619149
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155619172
[(E)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 173887725
[12-[Tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 173887726
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methoxypropanoate
CID 173887727
[(E)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methoxypropanoate
CID 173887728
[12-[Tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methoxypropanoate
CID 173887729
[(E)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 173887734
[12-[Tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 173887735
[(2R,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enyl] 2,2-dimethylpropanoate
CID 10530545
[(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate
CID 44518866

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate (CID 155619164) is [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate is CC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
The InChIKey is WLLCVIHDRJKKNY-OGQKOKGCSA-N. The full InChI is InChI=1S/C29H57IO6Si/c1-14-24(36-37(12,13)29(6,7)8)19-26(33-10)20(2)15-16-25(35-28(31)23(5)32-9)22(4)27(34-11)21(3)17-18-30/h17-18,20-27H,14-16,19H2,1-13H3/b18-17+/t20-,21+,22-,23+,24+,25+,26-,27+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate?
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate has a molecular weight of 656.76 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] (2R)-2-methoxypropanoate is sourced from PubChem (CID 155619164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).