(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C24H34O5Si — CID 101140422

IUPAC(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2
InChIInChI=1S/C24H34O5Si/c1-19-21(25)14-23(16-28-30(5,6)22(2,3)4)12-13-24(19,29-23)17-27-18-26-15-20-10-8-7-9-11-20/h7-13H,1,14-18H2,2-6H3/t23-,24-/m0/s1
InChIKeyZCTDFMQVCOZGOP-ZEQRLZLVSA-N
MW430.62 g/mol
LogP4.79
Rot. Bonds9

About (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 101140422) has the molecular formula C24H34O5Si and a molecular weight of 430.62 g/mol. Its IUPAC name is (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID101140422
Molecular FormulaC24H34O5Si
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC Name(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2
InChIInChI=1S/C24H34O5Si/c1-19-21(25)14-23(16-28-30(5,6)22(2,3)4)12-13-24(19,29-23)17-27-18-26-15-20-10-8-7-9-11-20/h7-13H,1,14-18H2,2-6H3/t23-,24-/m0/s1
InChIKeyZCTDFMQVCOZGOP-ZEQRLZLVSA-N
XLogP4.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.79
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11270063
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
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 10070898
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2-(2-phenylmethoxyethyl)morpholin-3-one
CID 131747384
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747
tert-butyl-dimethyl-[[(1R,8R)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methoxy]silane
CID 71551467
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
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-methoxyethoxymethoxymethyl)-3-phenylmethoxypropan-1-ol
CID 10342557
tert-butyl-(deuteriomethyl)-methyl-phenylmethoxysilane
CID 11075026
[(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate
CID 10007095

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 101140422) is (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2.
What is the InChIKey of (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZCTDFMQVCOZGOP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H34O5Si/c1-19-21(25)14-23(16-28-30(5,6)22(2,3)4)12-13-24(19,29-23)17-27-18-26-15-20-10-8-7-9-11-20/h7-13H,1,14-18H2,2-6H3/t23-,24-/m0/s1.
What are the key properties of (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 430.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 101140422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).