(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C17H24O3Si — CID 10590638

IUPAC(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C17H24O3Si/c1-11(2)8-9-12-10-13(15-16(19-15)14(12)18)20-21(6,7)17(3,4)5/h10,13,15-16H,1H2,2-7H3/t13-,15+,16-/m0/s1
InChIKeyPHEPGDGVPLOBIG-IMJJTQAJSA-N
MW304.46 g/mol
LogP3.23
Rot. Bonds2

About (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10590638) has the molecular formula C17H24O3Si and a molecular weight of 304.46 g/mol. Its IUPAC name is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10590638
Molecular FormulaC17H24O3Si
Molecular Weight304.46 g/mol
Exact Mass304.15
IUPAC Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C17H24O3Si/c1-11(2)8-9-12-10-13(15-16(19-15)14(12)18)20-21(6,7)17(3,4)5/h10,13,15-16H,1H2,2-7H3/t13-,15+,16-/m0/s1
InChIKeyPHEPGDGVPLOBIG-IMJJTQAJSA-N
XLogP3.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 102093197
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate
CID 11728864
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 58864889
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 11429564
tert-butyl-[[(1S,2S,3S,5S)-2-methoxy-4-methylidene-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]-dimethylsilane
CID 59796127
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11255627
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
[(3aR,4S,5S,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11071047
(1R,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 101083262
ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10590638) is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C)C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is PHEPGDGVPLOBIG-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H24O3Si/c1-11(2)8-9-12-10-13(15-16(19-15)14(12)18)20-21(6,7)17(3,4)5/h10,13,15-16H,1H2,2-7H3/t13-,15+,16-/m0/s1.
What are the key properties of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 304.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10590638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).