methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate

C35H67F3O5Si3 — CID 71762548

IUPACmethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate
SMILESCC[Si](CC)(CC)OC(CCC/C=C/[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C35H67F3O5Si3/c1-15-46(16-2,17-3)43-31(35(36,37)38)22-20-18-19-21-27-25-28(41-44(11,12)33(4,5)6)26-29(27)30(23-24-32(39)40-10)42-45(13,14)34(7,8)9/h19,21,23-24,27-31H,15-18,20,22,25-26H2,1-14H3/b21-19+,24-23+/t27-,28+,29-,30-,31?/m1/s1
InChIKeyJYJAWEAUXQSAIO-AGUQZTJRSA-N
MW709.17 g/mol
LogP11.20
Rot. Bonds17

About methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate

methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate (PubChem CID 71762548) has the molecular formula C35H67F3O5Si3 and a molecular weight of 709.17 g/mol. Its IUPAC name is methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate
PubChem CID71762548
Molecular FormulaC35H67F3O5Si3
Molecular Weight709.17 g/mol
Exact Mass708.42
IUPAC Namemethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate
SMILESCC[Si](CC)(CC)OC(CCC/C=C/[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C35H67F3O5Si3/c1-15-46(16-2,17-3)43-31(35(36,37)38)22-20-18-19-21-27-25-28(41-44(11,12)33(4,5)6)26-29(27)30(23-24-32(39)40-10)42-45(13,14)34(7,8)9/h19,21,23-24,27-31H,15-18,20,22,25-26H2,1-14H3/b21-19+,24-23+/t27-,28+,29-,30-,31?/m1/s1
InChIKeyJYJAWEAUXQSAIO-AGUQZTJRSA-N
XLogP11.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.17
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate with MolForge

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Related Compounds

(1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one
CID 134952484
ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 135017968
methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate
CID 71762549
(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71762550
(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71762551
(3E,8aR,9R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one
CID 173879912
ethyl (2E)-2-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentylidene]acetate
CID 10503384
(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 10529659
methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate
CID 10917502
(1R,2R,3E,7S,11E,13S,15S)-2-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11509444
(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11567395
methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate
CID 11641818

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate?
The IUPAC name of methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate (CID 71762548) is methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate is CC[Si](CC)(CC)OC(CCC/C=C/[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate?
The InChIKey is JYJAWEAUXQSAIO-AGUQZTJRSA-N. The full InChI is InChI=1S/C35H67F3O5Si3/c1-15-46(16-2,17-3)43-31(35(36,37)38)22-20-18-19-21-27-25-28(41-44(11,12)33(4,5)6)26-29(27)30(23-24-32(39)40-10)42-45(13,14)34(7,8)9/h19,21,23-24,27-31H,15-18,20,22,25-26H2,1-14H3/b21-19+,24-23+/t27-,28+,29-,30-,31?/m1/s1.
What are the key properties of methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate?
methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate has a molecular weight of 709.17 g/mol, XLogP of 11.20, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-7,7,7-trifluoro-6-triethylsilyloxyhept-1-enyl]cyclopentyl]but-2-enoate is sourced from PubChem (CID 71762548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).