(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

C19H36O4Si2 — CID 11383551

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)OCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si2/c1-18(2,3)24(7,8)21-12-13-11-14(20)16-17(22-16)15(13)23-25(9,10)19(4,5)6/h11,15-17H,12H2,1-10H3/t15-,16-,17+/m0/s1
InChIKeyUWUWJAZTCQUTKR-YESZJQIVSA-N
MW384.67 g/mol
LogP4.68
Rot. Bonds5

About (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

(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 (PubChem CID 11383551) has the molecular formula C19H36O4Si2 and a molecular weight of 384.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11383551
Molecular FormulaC19H36O4Si2
Molecular Weight384.67 g/mol
Exact Mass384.22
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)OCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si2/c1-18(2,3)24(7,8)21-12-13-11-14(20)16-17(22-16)15(13)23-25(9,10)19(4,5)6/h11,15-17H,12H2,1-10H3/t15-,16-,17+/m0/s1
InChIKeyUWUWJAZTCQUTKR-YESZJQIVSA-N
XLogP4.68
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.67
LogP ≤ 54.68
H-Bond Donors ≤ 50
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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Related Compounds

(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
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11357720
(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
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 146169282
5-[Tert-butyl(dimethyl)silyl]oxy-3-hexyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 140089172
5-[Tert-butyl(dimethyl)silyl]oxy-3-dec-1-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 140089173
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10590638
(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11173278
(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11176118
(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11248250
[(1R,2S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11301425

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)OCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is UWUWJAZTCQUTKR-YESZJQIVSA-N. The full InChI is InChI=1S/C19H36O4Si2/c1-18(2,3)24(7,8)21-12-13-11-14(20)16-17(22-16)15(13)23-25(9,10)19(4,5)6/h11,15-17H,12H2,1-10H3/t15-,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.67 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11383551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).