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

C12H20O3Si — CID 101175784

IUPAC(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@H]2O[C@@H]12
InChIInChI=1S/C12H20O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h6-7,9-11H,1-5H3/t9-,10+,11-/m0/s1
InChIKeySMCFMNSSLNZXMJ-AXFHLTTASA-N
MW240.37 g/mol
LogP2.28
Rot. Bonds2

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

(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101175784) has the molecular formula C12H20O3Si and a molecular weight of 240.37 g/mol. Its IUPAC name is (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID101175784
Molecular FormulaC12H20O3Si
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@H]2O[C@@H]12
InChIInChI=1S/C12H20O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h6-7,9-11H,1-5H3/t9-,10+,11-/m0/s1
InChIKeySMCFMNSSLNZXMJ-AXFHLTTASA-N
XLogP2.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.28
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'}

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Related Compounds

(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10639312
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10642635
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11003243
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11118626
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11143073
(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11255627
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11773167
(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
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one
CID 15666497
(1S,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-one
CID 24822730

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101175784) is (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@H]2O[C@@H]12.
What is the InChIKey of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SMCFMNSSLNZXMJ-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h6-7,9-11H,1-5H3/t9-,10+,11-/m0/s1.
What are the key properties of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 240.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).