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

C29H53F3O5Si2 — CID 71762549

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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1/C=C/CCCC(O)C(F)(F)F
InChIInChI=1S/C29H53F3O5Si2/c1-27(2,3)38(8,9)36-22-19-21(15-13-12-14-16-25(33)29(30,31)32)23(20-22)24(17-18-26(34)35-7)37-39(10,11)28(4,5)6/h13,15,17-18,21-25,33H,12,14,16,19-20H2,1-11H3/b15-13+,18-17+/t21-,22+,23-,24-,25?/m1/s1
InChIKeyGVLHVZZAEJECQT-MOJFUGPKSA-N
MW594.90 g/mol
LogP8.17
Rot. Bonds12

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-hydroxyhept-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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate (PubChem CID 71762549) has the molecular formula C29H53F3O5Si2 and a molecular weight of 594.90 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-hydroxyhept-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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate
PubChem CID71762549
Molecular FormulaC29H53F3O5Si2
Molecular Weight594.90 g/mol
Exact Mass594.34
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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1/C=C/CCCC(O)C(F)(F)F
InChIInChI=1S/C29H53F3O5Si2/c1-27(2,3)38(8,9)36-22-19-21(15-13-12-14-16-25(33)29(30,31)32)23(20-22)24(17-18-26(34)35-7)37-39(10,11)28(4,5)6/h13,15,17-18,21-25,33H,12,14,16,19-20H2,1-11H3/b15-13+,18-17+/t21-,22+,23-,24-,25?/m1/s1
InChIKeyGVLHVZZAEJECQT-MOJFUGPKSA-N
XLogP8.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.90
LogP ≤ 58.17
H-Bond Donors ≤ 51
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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate with MolForge

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Related Compounds

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71761860
(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71761861
(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
CID 11341487
ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362986
(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
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
(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
methyl (E,4R)-4-[(1R,2R)-3-[(2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxy-4-methylcycloheptyl]-2-methyl-2-propylcyclopentyl]pent-2-enoate
CID 173936306
ethyl (2E)-2-[(2R,3R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methylcyclopentylidene]acetate
CID 10520350
(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

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-hydroxyhept-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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate (CID 71762549) 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-hydroxyhept-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-hydroxyhept-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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate is COC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1/C=C/CCCC(O)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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate?
The InChIKey is GVLHVZZAEJECQT-MOJFUGPKSA-N. The full InChI is InChI=1S/C29H53F3O5Si2/c1-27(2,3)38(8,9)36-22-19-21(15-13-12-14-16-25(33)29(30,31)32)23(20-22)24(17-18-26(34)35-7)37-39(10,11)28(4,5)6/h13,15,17-18,21-25,33H,12,14,16,19-20H2,1-11H3/b15-13+,18-17+/t21-,22+,23-,24-,25?/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-hydroxyhept-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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate has a molecular weight of 594.90 g/mol, XLogP of 8.17, 12 rotatable bonds, 1 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-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate is sourced from PubChem (CID 71762549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).