[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C19H32O5Si — CID 139250475

IUPAC[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC[Si](CC)(CC)OC1C(/C=C/C(C)(C)O)=C[C@@H](OC(C)=O)[C@@H]2O[C@H]12
InChIInChI=1S/C19H32O5Si/c1-7-25(8-2,9-3)24-16-14(10-11-19(5,6)21)12-15(22-13(4)20)17-18(16)23-17/h10-12,15-18,21H,7-9H2,1-6H3/b11-10+/t15-,16?,17+,18-/m1/s1
InChIKeyIVZZLLWKEFVCSN-XQFAPZHLSA-N
MW368.55 g/mol
LogP3.34
Rot. Bonds8

About [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 139250475) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID139250475
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC[Si](CC)(CC)OC1C(/C=C/C(C)(C)O)=C[C@@H](OC(C)=O)[C@@H]2O[C@H]12
InChIInChI=1S/C19H32O5Si/c1-7-25(8-2,9-3)24-16-14(10-11-19(5,6)21)12-15(22-13(4)20)17-18(16)23-17/h10-12,15-18,21H,7-9H2,1-6H3/b11-10+/t15-,16?,17+,18-/m1/s1
InChIKeyIVZZLLWKEFVCSN-XQFAPZHLSA-N
XLogP3.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 44343505
[(1R,2S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 44343778
[(1S,2R,5S,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210044
[(1S,2R,5R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210045
[(1S,2R,6S)-4-[(E)-3-hydroxybut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 101513448
[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135060833
[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135063513
[(1S,2R,5R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135064821
(E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol
CID 135067261
[(1S,2R,5S,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135067651
[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11152857
[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate
CID 11157726

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 139250475) is [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC[Si](CC)(CC)OC1C(/C=C/C(C)(C)O)=C[C@@H](OC(C)=O)[C@@H]2O[C@H]12.
What is the InChIKey of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is IVZZLLWKEFVCSN-XQFAPZHLSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-7-25(8-2,9-3)24-16-14(10-11-19(5,6)21)12-15(22-13(4)20)17-18(16)23-17/h10-12,15-18,21H,7-9H2,1-6H3/b11-10+/t15-,16?,17+,18-/m1/s1.
What are the key properties of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 368.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 139250475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).