methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate

C55H74O4Si2 — CID 68952149

IUPACmethyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate
SMILESC=C1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C/C=C/CCCC(=O)OC)[C@H]1/C=C/C(C)(CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H74O4Si2/c1-11-12-29-41-55(9,59-61(54(6,7)8,47-34-23-17-24-35-47)48-36-25-18-26-37-48)42-40-49-44(2)43-51(50(49)38-27-13-14-28-39-52(56)57-10)58-60(53(3,4)5,45-30-19-15-20-31-45)46-32-21-16-22-33-46/h13,15-27,30-37,40,42,49-51H,2,11-12,14,28-29,38-39,41,43H2,1,3-10H3/b27-13+,42-40+/t49-,50+,51-,55?/m0/s1
InChIKeyNXFSPCJAOGSVMR-YIIWSOPTSA-N
MW855.37 g/mol
LogP11.89
Rot. Bonds20

About methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate

methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate (PubChem CID 68952149) has the molecular formula C55H74O4Si2 and a molecular weight of 855.37 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate
PubChem CID68952149
Molecular FormulaC55H74O4Si2
Molecular Weight855.37 g/mol
Exact Mass854.51
IUPAC Namemethyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate
SMILESC=C1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C/C=C/CCCC(=O)OC)[C@H]1/C=C/C(C)(CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H74O4Si2/c1-11-12-29-41-55(9,59-61(54(6,7)8,47-34-23-17-24-35-47)48-36-25-18-26-37-48)42-40-49-44(2)43-51(50(49)38-27-13-14-28-39-52(56)57-10)58-60(53(3,4)5,45-30-19-15-20-31-45)46-32-21-16-22-33-46/h13,15-27,30-37,40,42,49-51H,2,11-12,14,28-29,38-39,41,43H2,1,3-10H3/b27-13+,42-40+/t49-,50+,51-,55?/m0/s1
InChIKeyNXFSPCJAOGSVMR-YIIWSOPTSA-N
XLogP11.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.37
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1R,2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate
CID 68868182
methyl 7-[(1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(3,3-difluorooctylidene)-3-oxocyclopentyl]hept-5-enoate
CID 90716312
methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 67000745
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
CID 67796464
methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70670688
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]hept-5-enoic acid
CID 66999876
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
trimethylsilyl (E)-7-[(1R,2R,3R,5E)-5-methoxyimino-2-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 91749040
(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid
CID 87538814
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxyhept-6-enoate
CID 101065949
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
trimethylsilyl (E)-7-[(1R,2R,3R,5E)-5-ethoxyimino-2-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 91749039

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate (CID 68952149) is methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate is C=C1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C/C=C/CCCC(=O)OC)[C@H]1/C=C/C(C)(CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate?
The InChIKey is NXFSPCJAOGSVMR-YIIWSOPTSA-N. The full InChI is InChI=1S/C55H74O4Si2/c1-11-12-29-41-55(9,59-61(54(6,7)8,47-34-23-17-24-35-47)48-36-25-18-26-37-48)42-40-49-44(2)43-51(50(49)38-27-13-14-28-39-52(56)57-10)58-60(53(3,4)5,45-30-19-15-20-31-45)46-32-21-16-22-33-46/h13,15-27,30-37,40,42,49-51H,2,11-12,14,28-29,38-39,41,43H2,1,3-10H3/b27-13+,42-40+/t49-,50+,51-,55?/m0/s1.
What are the key properties of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate?
methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate has a molecular weight of 855.37 g/mol, XLogP of 11.89, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-3-methyloct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate is sourced from PubChem (CID 68952149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).