methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate

C29H40O7Si — CID 102039676

IUPACmethyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
SMILESCOCO[C@H]1CC=C[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)OC)[C@@H]1OCOC
InChIInChI=1S/C29H40O7Si/c1-28(2,3)37(23-14-9-7-10-15-23,24-16-11-8-12-17-24)36-20-29(27(30)33-6)19-13-18-25(34-21-31-4)26(29)35-22-32-5/h7-17,19,25-26H,18,20-22H2,1-6H3/t25-,26+,29-/m0/s1
InChIKeyVELWGABYBQABQO-HFASVGIHSA-N
MW528.72 g/mol
LogP3.66
Rot. Bonds12

About methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate

methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate (PubChem CID 102039676) has the molecular formula C29H40O7Si and a molecular weight of 528.72 g/mol. Its IUPAC name is methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
PubChem CID102039676
Molecular FormulaC29H40O7Si
Molecular Weight528.72 g/mol
Exact Mass528.25
IUPAC Namemethyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
SMILESCOCO[C@H]1CC=C[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)OC)[C@@H]1OCOC
InChIInChI=1S/C29H40O7Si/c1-28(2,3)37(23-14-9-7-10-15-23,24-16-11-8-12-17-24)36-20-29(27(30)33-6)19-13-18-25(34-21-31-4)26(29)35-22-32-5/h7-17,19,25-26H,18,20-22H2,1-6H3/t25-,26+,29-/m0/s1
InChIKeyVELWGABYBQABQO-HFASVGIHSA-N
XLogP3.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845
prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate
CID 101460434
methyl (1R,2R)-2-acetyloxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopent-3-ene-1-carboxylate
CID 67024439
(1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)cyclohex-2-en-1-ol
CID 15981598
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
[2-(bromomethyl)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl] 2-methoxyacetate
CID 58645450
tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
methyl (2S,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(1,3-dithiolan-2-yl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 10918999
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
CID 59483090
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 135075131
(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 134831815

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate (CID 102039676) is methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate is COCO[C@H]1CC=C[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)OC)[C@@H]1OCOC.
What is the InChIKey of methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate?
The InChIKey is VELWGABYBQABQO-HFASVGIHSA-N. The full InChI is InChI=1S/C29H40O7Si/c1-28(2,3)37(23-14-9-7-10-15-23,24-16-11-8-12-17-24)36-20-29(27(30)33-6)19-13-18-25(34-21-31-4)26(29)35-22-32-5/h7-17,19,25-26H,18,20-22H2,1-6H3/t25-,26+,29-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate?
methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102039676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).