(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C13H22O3Si — CID 15432885

IUPAC(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC1=CC(=O)[C@H]2O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22O3Si/c1-8-7-9(14)11-12(15-11)10(8)16-17(5,6)13(2,3)4/h7,10-12H,1-6H3/t10-,11+,12-/m0/s1
InChIKeyHWNBRNMPFOLJQP-TUAOUCFPSA-N
MW254.40 g/mol
LogP2.67
Rot. Bonds2

About (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 15432885) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID15432885
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC1=CC(=O)[C@H]2O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22O3Si/c1-8-7-9(14)11-12(15-11)10(8)16-17(5,6)13(2,3)4/h7,10-12H,1-6H3/t10-,11+,12-/m0/s1
InChIKeyHWNBRNMPFOLJQP-TUAOUCFPSA-N
XLogP2.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.67
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
(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
(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
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
4-[Tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxy]-3-prop-2-enylcyclopent-2-en-1-one
CID 72801838

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 15432885) is (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-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-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC1=CC(=O)[C@H]2O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is HWNBRNMPFOLJQP-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-8-7-9(14)11-12(15-11)10(8)16-17(5,6)13(2,3)4/h7,10-12H,1-6H3/t10-,11+,12-/m0/s1.
What are the key properties of (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 254.40 g/mol, XLogP of 2.67, 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-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 15432885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).