[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate

C30H57IO6Si2 — CID 102595988

IUPAC[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
SMILESCC[Si](CC)(CC)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H](OC)O[C@]2([C@@H](C/C(C)=C/I)OC(C)=O)[C@H]1CC2(C)C
InChIInChI=1S/C30H57IO6Si2/c1-14-39(15-2,16-3)34-20-24(37-38(12,13)28(6,7)8)26-23-18-29(9,10)30(23,36-27(26)33-11)25(35-22(5)32)17-21(4)19-31/h19,23-27H,14-18,20H2,1-13H3/b21-19+/t23-,24+,25+,26+,27-,30-/m0/s1
InChIKeyVODPYTXFEVFQRA-UYODYCDJSA-N
MW696.86 g/mol
LogP8.46
Rot. Bonds14

About [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate

[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate (PubChem CID 102595988) has the molecular formula C30H57IO6Si2 and a molecular weight of 696.86 g/mol. Its IUPAC name is [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
PubChem CID102595988
Molecular FormulaC30H57IO6Si2
Molecular Weight696.86 g/mol
Exact Mass696.27
IUPAC Name[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
SMILESCC[Si](CC)(CC)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H](OC)O[C@]2([C@@H](C/C(C)=C/I)OC(C)=O)[C@H]1CC2(C)C
InChIInChI=1S/C30H57IO6Si2/c1-14-39(15-2,16-3)34-20-24(37-38(12,13)28(6,7)8)26-23-18-29(9,10)30(23,36-27(26)33-11)25(35-22(5)32)17-21(4)19-31/h19,23-27H,14-18,20H2,1-13H3/b21-19+/t23-,24+,25+,26+,27-,30-/m0/s1
InChIKeyVODPYTXFEVFQRA-UYODYCDJSA-N
XLogP8.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.86
LogP ≤ 58.46
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,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate with MolForge

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Related Compounds

[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
CID 102595989
[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate
CID 134932345
(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol
CID 135021778
[(1R,2S,4E,6S,7S,8R,9S,13R)-13-acetyloxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
CID 44244957

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
The IUPAC name of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate (CID 102595988) is [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate.
What is the SMILES notation for [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
The canonical SMILES for [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate is CC[Si](CC)(CC)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H](OC)O[C@]2([C@@H](C/C(C)=C/I)OC(C)=O)[C@H]1CC2(C)C.
What is the InChIKey of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
The InChIKey is VODPYTXFEVFQRA-UYODYCDJSA-N. The full InChI is InChI=1S/C30H57IO6Si2/c1-14-39(15-2,16-3)34-20-24(37-38(12,13)28(6,7)8)26-23-18-29(9,10)30(23,36-27(26)33-11)25(35-22(5)32)17-21(4)19-31/h19,23-27H,14-18,20H2,1-13H3/b21-19+/t23-,24+,25+,26+,27-,30-/m0/s1.
What are the key properties of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate has a molecular weight of 696.86 g/mol, XLogP of 8.46, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate is sourced from PubChem (CID 102595988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).