ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate

C22H42O4Si — CID 157351536

IUPACethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C)[C@H]1O
InChIInChI=1S/C22H42O4Si/c1-11-25-21(24)14(2)12-13-18-17(5)20(16(4)15(3)19(18)23)26-27(9,10)22(6,7)8/h12,15-20,23H,11,13H2,1-10H3/b14-12+/t15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyCIJSHIWHPNQMDD-OJTYPTTQSA-N
MW398.66 g/mol
LogP5.18
Rot. Bonds6

About ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate

ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate (PubChem CID 157351536) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate
PubChem CID157351536
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Nameethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C)[C@H]1O
InChIInChI=1S/C22H42O4Si/c1-11-25-21(24)14(2)12-13-18-17(5)20(16(4)15(3)19(18)23)26-27(9,10)22(6,7)8/h12,15-20,23H,11,13H2,1-10H3/b14-12+/t15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyCIJSHIWHPNQMDD-OJTYPTTQSA-N
XLogP5.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate (CID 157351536) is ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C)[C@H]1O.
What is the InChIKey of ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate?
The InChIKey is CIJSHIWHPNQMDD-OJTYPTTQSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-11-25-21(24)14(2)12-13-18-17(5)20(16(4)15(3)19(18)23)26-27(9,10)22(6,7)8/h12,15-20,23H,11,13H2,1-10H3/b14-12+/t15-,16+,17-,18-,19+,20-/m0/s1.
What are the key properties of ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate?
ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate has a molecular weight of 398.66 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,6-trimethylcyclohexyl]-2-methylbut-2-enoate is sourced from PubChem (CID 157351536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).