(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C23H34O5Si — CID 11270063

IUPAC(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](COCOCc3ccccc3)(CC(=O)C1)O2
InChIInChI=1S/C23H34O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(28-23,13-20(24)14-23)16-26-18-25-15-19-9-7-6-8-10-19/h6-12H,13-18H2,1-5H3/t22-,23+/m1/s1
InChIKeyWPLOFKJLHVBIDV-PKTZIBPZSA-N
MW418.61 g/mol
LogP4.63
Rot. Bonds9

About (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11270063) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11270063
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](COCOCc3ccccc3)(CC(=O)C1)O2
InChIInChI=1S/C23H34O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(28-23,13-20(24)14-23)16-26-18-25-15-19-9-7-6-8-10-19/h6-12H,13-18H2,1-5H3/t22-,23+/m1/s1
InChIKeyWPLOFKJLHVBIDV-PKTZIBPZSA-N
XLogP4.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101140422
tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane
CID 101140426
magnesium;tert-butyl-dimethyl-[(2R)-2-(phenylmethoxymethoxymethyl)butoxy]silane;bromide
CID 11144701
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-methoxyethoxymethoxymethyl)-3-phenylmethoxypropan-1-ol
CID 10342557
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747
tert-butyl-[[(2R,4S,5S,6R)-4,5-dibromo-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-dimethylsilane
CID 10505813
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
CID 11111599
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 10070898
tert-butyl-(deuteriomethyl)-methyl-phenylmethoxysilane
CID 11075026
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
(4R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-one
CID 58292531

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11270063) is (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](COCOCc3ccccc3)(CC(=O)C1)O2.
What is the InChIKey of (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is WPLOFKJLHVBIDV-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(28-23,13-20(24)14-23)16-26-18-25-15-19-9-7-6-8-10-19/h6-12H,13-18H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 418.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).