[(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

C58H74O5Si2 — CID 101189794

IUPAC[(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
SMILESC=CC1=C([C@H](OC(C)=O)[C@]23C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O2)C(C)(C)[C@@H]3C=C)CCC(C[C@@H]2C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C58H74O5Si2/c1-12-43-36-42(37-44-38-45(44)40-60-64(55(4,5)6,46-26-18-14-19-27-46)47-28-20-15-21-29-47)34-35-50(43)53(61-41(3)59)58-39-51(54(62-58)57(10,11)52(58)13-2)63-65(56(7,8)9,48-30-22-16-23-31-48)49-32-24-17-25-33-49/h12-33,42,44-45,51-54H,1-2,34-40H2,3-11H3/t42?,44-,45+,51+,52+,53+,54+,58-/m1/s1
InChIKeyJWLVEIVIJHIVMO-DZKCBWPRSA-N
MW907.40 g/mol
LogP11.12
Rot. Bonds16

About [(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

[(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 (PubChem CID 101189794) has the molecular formula C58H74O5Si2 and a molecular weight of 907.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101189794
Molecular FormulaC58H74O5Si2
Molecular Weight907.40 g/mol
Exact Mass906.51
IUPAC Name[(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
SMILESC=CC1=C([C@H](OC(C)=O)[C@]23C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O2)C(C)(C)[C@@H]3C=C)CCC(C[C@@H]2C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C58H74O5Si2/c1-12-43-36-42(37-44-38-45(44)40-60-64(55(4,5)6,46-26-18-14-19-27-46)47-28-20-15-21-29-47)34-35-50(43)53(61-41(3)59)58-39-51(54(62-58)57(10,11)52(58)13-2)63-65(56(7,8)9,48-30-22-16-23-31-48)49-32-24-17-25-33-49/h12-33,42,44-45,51-54H,1-2,34-40H2,3-11H3/t42?,44-,45+,51+,52+,53+,54+,58-/m1/s1
InChIKeyJWLVEIVIJHIVMO-DZKCBWPRSA-N
XLogP11.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.40
LogP ≤ 511.12
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)-[(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 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]-[4-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-(hydroxymethyl)cyclohexen-1-yl]methyl] acetate
CID 24939739
[(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)-[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
(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
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
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC1=C([C@H](OC(C)=O)[C@]23C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O2)C(C)(C)[C@@H]3C=C)CCC(C[C@@H]2C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of [(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?
The InChIKey is JWLVEIVIJHIVMO-DZKCBWPRSA-N. The full InChI is InChI=1S/C58H74O5Si2/c1-12-43-36-42(37-44-38-45(44)40-60-64(55(4,5)6,46-26-18-14-19-27-46)47-28-20-15-21-29-47)34-35-50(43)53(61-41(3)59)58-39-51(54(62-58)57(10,11)52(58)13-2)63-65(56(7,8)9,48-30-22-16-23-31-48)49-32-24-17-25-33-49/h12-33,42,44-45,51-54H,1-2,34-40H2,3-11H3/t42?,44-,45+,51+,52+,53+,54+,58-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 907.40 g/mol, XLogP of 11.12, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101189794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).