methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate

C33H42O7Si — CID 10864790

IUPACmethyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)/C=C/[C@@]1(C)C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C[C@]1(OC(C)=O)C(=O)OC
InChIInChI=1S/C33H42O7Si/c1-24-21-33(30(36)38-8,40-25(2)34)32(6,20-19-29(35)37-7)22-26(24)23-39-41(31(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-20,22,24H,21,23H2,1-8H3/b20-19+/t24-,32-,33-/m0/s1
InChIKeyLODRYRIGPGLUCT-DRFFYIEESA-N
MW578.78 g/mol
LogP4.74
Rot. Bonds9

About methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate

methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 10864790) has the molecular formula C33H42O7Si and a molecular weight of 578.78 g/mol. Its IUPAC name is methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID10864790
Molecular FormulaC33H42O7Si
Molecular Weight578.78 g/mol
Exact Mass578.27
IUPAC Namemethyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)/C=C/[C@@]1(C)C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C[C@]1(OC(C)=O)C(=O)OC
InChIInChI=1S/C33H42O7Si/c1-24-21-33(30(36)38-8,40-25(2)34)32(6,20-19-29(35)37-7)22-26(24)23-39-41(31(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-20,22,24H,21,23H2,1-8H3/b20-19+/t24-,32-,33-/m0/s1
InChIKeyLODRYRIGPGLUCT-DRFFYIEESA-N
XLogP4.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate (CID 10864790) is methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)/C=C/[C@@]1(C)C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C[C@]1(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is LODRYRIGPGLUCT-DRFFYIEESA-N. The full InChI is InChI=1S/C33H42O7Si/c1-24-21-33(30(36)38-8,40-25(2)34)32(6,20-19-29(35)37-7)22-26(24)23-39-41(31(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-20,22,24H,21,23H2,1-8H3/b20-19+/t24-,32-,33-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 578.78 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10864790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).