[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C15H24O5Si — CID 11301425

IUPAC[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C15H24O5Si/c1-9(16)19-11-7-10(12(17)14-13(11)20-14)8-18-21(5,6)15(2,3)4/h7,11,13-14H,8H2,1-6H3/t11-,13+,14-/m0/s1
InChIKeyRBZIQLHIFPFWAF-YUTCNCBUSA-N
MW312.44 g/mol
LogP2.22
Rot. Bonds4

About [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 11301425) has the molecular formula C15H24O5Si and a molecular weight of 312.44 g/mol. Its IUPAC name is [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID11301425
Molecular FormulaC15H24O5Si
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C15H24O5Si/c1-9(16)19-11-7-10(12(17)14-13(11)20-14)8-18-21(5,6)15(2,3)4/h7,11,13-14H,8H2,1-6H3/t11-,13+,14-/m0/s1
InChIKeyRBZIQLHIFPFWAF-YUTCNCBUSA-N
XLogP2.22
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
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,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11118626
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11357720
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11383551
(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11974674
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 146169282
methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
CID 10359882
[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 11128398
methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate
CID 10615194
ethyl (1R,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10924516
methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 11080193
ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 11144433

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 11301425) is [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@H]12.
What is the InChIKey of [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is RBZIQLHIFPFWAF-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H24O5Si/c1-9(16)19-11-7-10(12(17)14-13(11)20-14)8-18-21(5,6)15(2,3)4/h7,11,13-14H,8H2,1-6H3/t11-,13+,14-/m0/s1.
What are the key properties of [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 312.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 11301425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).