[(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

C29H57IO5Si — CID 155619172

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] 2-methylpropanoate
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57IO5Si/c1-14-24(35-36(12,13)29(7,8)9)19-26(32-10)21(4)15-16-25(34-28(31)20(2)3)23(6)27(33-11)22(5)17-18-30/h17-18,20-27H,14-16,19H2,1-13H3/b18-17+/t21-,22+,23-,24+,25+,26-,27+/m0/s1
InChIKeyRPCOTXAJMXCSDR-GZDDKFHASA-N
MW640.76 g/mol
LogP8.41
Rot. Bonds17

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] 2-methylpropanoate

[(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 (PubChem CID 155619172) has the molecular formula C29H57IO5Si and a molecular weight of 640.76 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID155619172
Molecular FormulaC29H57IO5Si
Molecular Weight640.76 g/mol
Exact Mass640.30
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] 2-methylpropanoate
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57IO5Si/c1-14-24(35-36(12,13)29(7,8)9)19-26(32-10)21(4)15-16-25(34-28(31)20(2)3)23(6)27(33-11)22(5)17-18-30/h17-18,20-27H,14-16,19H2,1-13H3/b18-17+/t21-,22+,23-,24+,25+,26-,27+/m0/s1
InChIKeyRPCOTXAJMXCSDR-GZDDKFHASA-N
XLogP8.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 58.41
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'}

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] 2-methylpropanoate with MolForge

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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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 155619172) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is CC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[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] 2-methylpropanoate?
The InChIKey is RPCOTXAJMXCSDR-GZDDKFHASA-N. The full InChI is InChI=1S/C29H57IO5Si/c1-14-24(35-36(12,13)29(7,8)9)19-26(32-10)21(4)15-16-25(34-28(31)20(2)3)23(6)27(33-11)22(5)17-18-30/h17-18,20-27H,14-16,19H2,1-13H3/b18-17+/t21-,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] 2-methylpropanoate?
[(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 has a molecular weight of 640.76 g/mol, XLogP of 8.41, 17 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-methylpropanoate is sourced from PubChem (CID 155619172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).