[(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate

C25H49IO5Si — CID 102016997

IUPAC[(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H49IO5Si/c1-18(13-15-26)21(29-10)17-22(31-32(11,12)25(6,7)8)19(2)20(28-9)14-16-30-23(27)24(3,4)5/h13,15,18-22H,14,16-17H2,1-12H3/b15-13+/t18-,19+,20-,21-,22-/m0/s1
InChIKeyIVIMATFMPPBDJX-RUUQTXTCSA-N
MW584.65 g/mol
LogP7.00
Rot. Bonds13

About [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate

[(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate (PubChem CID 102016997) has the molecular formula C25H49IO5Si and a molecular weight of 584.65 g/mol. Its IUPAC name is [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate
PubChem CID102016997
Molecular FormulaC25H49IO5Si
Molecular Weight584.65 g/mol
Exact Mass584.24
IUPAC Name[(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H49IO5Si/c1-18(13-15-26)21(29-10)17-22(31-32(11,12)25(6,7)8)19(2)20(28-9)14-16-30-23(27)24(3,4)5/h13,15,18-22H,14,16-17H2,1-12H3/b15-13+/t18-,19+,20-,21-,22-/m0/s1
InChIKeyIVIMATFMPPBDJX-RUUQTXTCSA-N
XLogP7.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 57.00
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate (CID 102016997) is [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate is CO[C@@H](CCOC(=O)C(C)(C)C)[C@@H](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,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate?
The InChIKey is IVIMATFMPPBDJX-RUUQTXTCSA-N. The full InChI is InChI=1S/C25H49IO5Si/c1-18(13-15-26)21(29-10)17-22(31-32(11,12)25(6,7)8)19(2)20(28-9)14-16-30-23(27)24(3,4)5/h13,15,18-22H,14,16-17H2,1-12H3/b15-13+/t18-,19+,20-,21-,22-/m0/s1.
What are the key properties of [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate?
[(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate has a molecular weight of 584.65 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,7-dimethoxy-4,8-dimethyldec-9-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102016997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).