[(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

C57H74O6Si2 — CID 24939739

IUPAC[(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
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@@]1([C@@H](OC(C)=O)C1=C(CO)CC(C[C@H]3C[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC1)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C57H74O6Si2/c1-11-51-56(9,10)53-50(63-65(55(6,7)8,47-28-20-14-21-29-47)48-30-22-15-23-31-48)37-57(51,62-53)52(61-40(2)59)49-33-32-41(35-43(49)38-58)34-42-36-44(42)39-60-64(54(3,4)5,45-24-16-12-17-25-45)46-26-18-13-19-27-46/h11-31,41-42,44,50-53,58H,1,32-39H2,2-10H3/t41?,42-,44+,50-,51-,52-,53-,57-/m0/s1
InChIKeyLUPPJIHUWZCKFB-KAZADUAISA-N
MW911.39 g/mol
LogP9.92
Rot. Bonds16

About [(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

[(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 (PubChem CID 24939739) has the molecular formula C57H74O6Si2 and a molecular weight of 911.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24939739
Molecular FormulaC57H74O6Si2
Molecular Weight911.39 g/mol
Exact Mass910.50
IUPAC Name[(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
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@@]1([C@@H](OC(C)=O)C1=C(CO)CC(C[C@H]3C[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC1)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C57H74O6Si2/c1-11-51-56(9,10)53-50(63-65(55(6,7)8,47-28-20-14-21-29-47)48-30-22-15-23-31-48)37-57(51,62-53)52(61-40(2)59)49-33-32-41(35-43(49)38-58)34-42-36-44(42)39-60-64(54(3,4)5,45-24-16-12-17-25-45)46-26-18-13-19-27-46/h11-31,41-42,44,50-53,58H,1,32-39H2,2-10H3/t41?,42-,44+,50-,51-,52-,53-,57-/m0/s1
InChIKeyLUPPJIHUWZCKFB-KAZADUAISA-N
XLogP9.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.39
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 11430470
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
tert-butyl 5-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-methylpentanoate
CID 166525128
tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
CID 166524601

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@H]1C(C)(C)[C@H]2O[C@@]1([C@@H](OC(C)=O)C1=C(CO)CC(C[C@H]3C[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC1)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is LUPPJIHUWZCKFB-KAZADUAISA-N. The full InChI is InChI=1S/C57H74O6Si2/c1-11-51-56(9,10)53-50(63-65(55(6,7)8,47-28-20-14-21-29-47)48-30-22-15-23-31-48)37-57(51,62-53)52(61-40(2)59)49-33-32-41(35-43(49)38-58)34-42-36-44(42)39-60-64(54(3,4)5,45-24-16-12-17-25-45)46-26-18-13-19-27-46/h11-31,41-42,44,50-53,58H,1,32-39H2,2-10H3/t41?,42-,44+,50-,51-,52-,53-,57-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 911.39 g/mol, XLogP of 9.92, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24939739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).