(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C9H14O3Si — CID 101175779

IUPAC(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC[Si](C)(C)O[C@@H]1C=CC(=O)[C@H]2O[C@H]21
InChIInChI=1S/C9H14O3Si/c1-13(2,3)12-7-5-4-6(10)8-9(7)11-8/h4-5,7-9H,1-3H3/t7-,8-,9+/m1/s1
InChIKeyPCFHBFGBLSDUAW-HLTSFMKQSA-N
MW198.29 g/mol
LogP1.11
Rot. Bonds2

About (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101175779) has the molecular formula C9H14O3Si and a molecular weight of 198.29 g/mol. Its IUPAC name is (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID101175779
Molecular FormulaC9H14O3Si
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC[Si](C)(C)O[C@@H]1C=CC(=O)[C@H]2O[C@H]21
InChIInChI=1S/C9H14O3Si/c1-13(2,3)12-7-5-4-6(10)8-9(7)11-8/h4-5,7-9H,1-3H3/t7-,8-,9+/m1/s1
InChIKeyPCFHBFGBLSDUAW-HLTSFMKQSA-N
XLogP1.11
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.11
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

(1S,5R,6R)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11470498
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one
CID 15237092
2-trimethylsilyloxy-2H-furan-5-one
CID 91749621
(2R,6S)-2,6-dimethyl-2H-pyran-5-one
CID 10749188
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11255627
trimethyl-[(1R,2Z,6Z,8R)-8-trimethylsilyloxycycloocta-2,6-dien-1-yl]oxysilane
CID 13049316
(2S,6R)-2-methyl-6-propan-2-yloxy-2H-pyran-5-one
CID 101353726
trimethyl-[[(2R,3S,4R)-2-phenyl-3-trimethylsilyloxy-3,4-dihydro-2H-pyran-4-yl]oxy]silane
CID 15660342
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11277733

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101175779) is (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is C[Si](C)(C)O[C@@H]1C=CC(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is PCFHBFGBLSDUAW-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H14O3Si/c1-13(2,3)12-7-5-4-6(10)8-9(7)11-8/h4-5,7-9H,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101175779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).