[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate

C42H62O5Si2 — CID 11411434

IUPAC[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@]1([C@@H](OC(C)=O)C1=C(CO[Si](C)(C)C(C)(C)C)CCCC1)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H62O5Si2/c1-13-36-41(9,10)38-35(47-49(40(6,7)8,32-23-16-14-17-24-32)33-25-18-15-19-26-33)28-42(36,46-38)37(45-30(2)43)34-27-21-20-22-31(34)29-44-48(11,12)39(3,4)5/h13-19,23-26,35-38H,1,20-22,27-29H2,2-12H3/t35-,36-,37-,38-,42+/m0/s1
InChIKeyOTDWVSYCABAOQQ-QVAFGQCWSA-N
MW703.13 g/mol
LogP9.13
Rot. Bonds11

About [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate

[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate (PubChem CID 11411434) has the molecular formula C42H62O5Si2 and a molecular weight of 703.13 g/mol. Its IUPAC name is [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate.

Molecular Properties

Compound Name[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate
PubChem CID11411434
Molecular FormulaC42H62O5Si2
Molecular Weight703.13 g/mol
Exact Mass702.41
IUPAC Name[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@]1([C@@H](OC(C)=O)C1=C(CO[Si](C)(C)C(C)(C)C)CCCC1)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H62O5Si2/c1-13-36-41(9,10)38-35(47-49(40(6,7)8,32-23-16-14-17-24-32)33-25-18-15-19-26-33)28-42(36,46-38)37(45-30(2)43)34-27-21-20-22-31(34)29-44-48(11,12)39(3,4)5/h13-19,23-26,35-38H,1,20-22,27-29H2,2-12H3/t35-,36-,37-,38-,42+/m0/s1
InChIKeyOTDWVSYCABAOQQ-QVAFGQCWSA-N
XLogP9.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.13
LogP ≤ 59.13
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 [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate with MolForge

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Related Compounds

[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate
CID 15974333
[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-[4-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-(hydroxymethyl)cyclohexen-1-yl]methyl] acetate
CID 24939739
[(S)-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-[4-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-ethenylcyclohexen-1-yl]methyl] acetate
CID 101189794
(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 11430470
(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 11072899
[(1R,3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-2-methylidenecyclopentyl] formate
CID 56655331
prop-2-enyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxocyclohexane-1-carboxylate
CID 24827824
[(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-4-[(2R)-oxiran-2-yl]butan-2-yl] acetate
CID 10008269
ethyl (2S,4S,5R)-4-acetyloxy-5-[1-acetyloxy-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methoxyoxolane-2-carboxylate
CID 102260345
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate?
The IUPAC name of [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate (CID 11411434) is [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate.
What is the SMILES notation for [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate?
The canonical SMILES for [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate is C=C[C@H]1C(C)(C)[C@H]2O[C@]1([C@@H](OC(C)=O)C1=C(CO[Si](C)(C)C(C)(C)C)CCCC1)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate?
The InChIKey is OTDWVSYCABAOQQ-QVAFGQCWSA-N. The full InChI is InChI=1S/C42H62O5Si2/c1-13-36-41(9,10)38-35(47-49(40(6,7)8,32-23-16-14-17-24-32)33-25-18-15-19-26-33)28-42(36,46-38)37(45-30(2)43)34-27-21-20-22-31(34)29-44-48(11,12)39(3,4)5/h13-19,23-26,35-38H,1,20-22,27-29H2,2-12H3/t35-,36-,37-,38-,42+/m0/s1.
What are the key properties of [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate?
[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate has a molecular weight of 703.13 g/mol, XLogP of 9.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate is sourced from PubChem (CID 11411434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).