methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate

C29H48O5Si2 — CID 134883369

IUPACmethyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OCc3ccccc3)C=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O5Si2/c1-27(2,3)35(8,9)33-24-22-17-18-29(19-23(22)26(30)31-7,32-20-21-15-13-12-14-16-21)25(24)34-36(10,11)28(4,5)6/h12-18,22-25H,19-20H2,1-11H3/t22-,23+,24+,25-,29-/m0/s1
InChIKeyGVDIRIPTZXUNPJ-QOCQIACQSA-N
MW532.87 g/mol
LogP7.10
Rot. Bonds8

About methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 134883369) has the molecular formula C29H48O5Si2 and a molecular weight of 532.87 g/mol. Its IUPAC name is methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID134883369
Molecular FormulaC29H48O5Si2
Molecular Weight532.87 g/mol
Exact Mass532.30
IUPAC Namemethyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OCc3ccccc3)C=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O5Si2/c1-27(2,3)35(8,9)33-24-22-17-18-29(19-23(22)26(30)31-7,32-20-21-15-13-12-14-16-21)25(24)34-36(10,11)28(4,5)6/h12-18,22-25H,19-20H2,1-11H3/t22-,23+,24+,25-,29-/m0/s1
InChIKeyGVDIRIPTZXUNPJ-QOCQIACQSA-N
XLogP7.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-methoxy-5-methyl-3-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 357747
Ethyl 5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 20198064
Ethyl 5-[(2-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 20198087
ethyl (1R,4R,5S)-5-[(2-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 70441360
ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 70441637
3-((Benzyloxy)methyl)-1-((triisopropylsilyl)oxy)-5-vinylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 365803
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
CID 10864187
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate
CID 10896376
methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate
CID 10906719
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate
CID 24764393
(4aR,5S,6R,10bR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,4'-trimethyl-2,2-di(propan-2-yl)spiro[6,10b-dihydro-4aH-benzo[h][1,3,2]benzodioxasiline-5,5'-furan]-2'-one
CID 60154143
benzyl (1R,2R,3R,5R,6S)-3-acetyloxy-5-methyl-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 101723410

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 134883369) is methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(OCc3ccccc3)C=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is GVDIRIPTZXUNPJ-QOCQIACQSA-N. The full InChI is InChI=1S/C29H48O5Si2/c1-27(2,3)35(8,9)33-24-22-17-18-29(19-23(22)26(30)31-7,32-20-21-15-13-12-14-16-21)25(24)34-36(10,11)28(4,5)6/h12-18,22-25H,19-20H2,1-11H3/t22-,23+,24+,25-,29-/m0/s1.
What are the key properties of methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 532.87 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 134883369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).