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

C13H22O4Si — CID 11357719

IUPAC(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(CO)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-9-6-8(7-14)10(15)12-11(9)16-12/h6,9,11-12,14H,7H2,1-5H3/t9-,11+,12-/m1/s1
InChIKeyBMICXRWFQVKQCW-ADEWGFFLSA-N
MW270.40 g/mol
LogP1.65
Rot. Bonds3

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

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11357719) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11357719
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(CO)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-9-6-8(7-14)10(15)12-11(9)16-12/h6,9,11-12,14H,7H2,1-5H3/t9-,11+,12-/m1/s1
InChIKeyBMICXRWFQVKQCW-ADEWGFFLSA-N
XLogP1.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11357719) is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(CO)C(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is BMICXRWFQVKQCW-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-9-6-8(7-14)10(15)12-11(9)16-12/h6,9,11-12,14H,7H2,1-5H3/t9-,11+,12-/m1/s1.
What are the key properties of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 270.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11357719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).