(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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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).