methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate

C54H73FO6Si2 — CID 18604460

IUPACmethyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@H](F)CCCC(=O)OC)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H73FO6Si2/c1-10-11-16-26-41(60-62(52(2,3)4,42-27-17-12-18-28-42)43-29-19-13-20-30-43)37-38-46-47-40-54(58-9,50(55)35-25-36-51(56)57-8)59-48(47)39-49(46)61-63(53(5,6)7,44-31-21-14-22-32-44)45-33-23-15-24-34-45/h12-15,17-24,27-34,37-38,41,46-50H,10-11,16,25-26,35-36,39-40H2,1-9H3/b38-37+/t41-,46+,47+,48-,49+,50+,54-/m0/s1
InChIKeyFAAUFODKQFDUEL-HNEMEPOFSA-N
MW893.34 g/mol
LogP10.46
Rot. Bonds20

About methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate

methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate (PubChem CID 18604460) has the molecular formula C54H73FO6Si2 and a molecular weight of 893.34 g/mol. Its IUPAC name is methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate.

Molecular Properties

Compound Namemethyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
PubChem CID18604460
Molecular FormulaC54H73FO6Si2
Molecular Weight893.34 g/mol
Exact Mass892.49
IUPAC Namemethyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@H](F)CCCC(=O)OC)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H73FO6Si2/c1-10-11-16-26-41(60-62(52(2,3)4,42-27-17-12-18-28-42)43-29-19-13-20-30-43)37-38-46-47-40-54(58-9,50(55)35-25-36-51(56)57-8)59-48(47)39-49(46)61-63(53(5,6)7,44-31-21-14-22-32-44)45-33-23-15-24-34-45/h12-15,17-24,27-34,37-38,41,46-50H,10-11,16,25-26,35-36,39-40H2,1-9H3/b38-37+/t41-,46+,47+,48-,49+,50+,54-/m0/s1
InChIKeyFAAUFODKQFDUEL-HNEMEPOFSA-N
XLogP10.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.34
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate with MolForge

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Related Compounds

methyl (5R)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 70455500
methyl (5S)-5-[(2R,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 18604463
methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate
CID 101068041
methyl (5S,6E,8Z)-11-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyundeca-6,8-dienoate
CID 11250177
methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate
CID 15462043
tert-butyl-[(E,3R)-1-iodooct-1-en-3-yl]oxy-diphenylsilane
CID 10719924
[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 19930964
methyl 7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoct-1-enyl)cyclopentyl]heptanoate
CID 634633
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503
[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury
CID 135045944
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate
CID 5477939

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate?
The IUPAC name of methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate (CID 18604460) is methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate.
What is the SMILES notation for methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate?
The canonical SMILES for methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@H](F)CCCC(=O)OC)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate?
The InChIKey is FAAUFODKQFDUEL-HNEMEPOFSA-N. The full InChI is InChI=1S/C54H73FO6Si2/c1-10-11-16-26-41(60-62(52(2,3)4,42-27-17-12-18-28-42)43-29-19-13-20-30-43)37-38-46-47-40-54(58-9,50(55)35-25-36-51(56)57-8)59-48(47)39-49(46)61-63(53(5,6)7,44-31-21-14-22-32-44)45-33-23-15-24-34-45/h12-15,17-24,27-34,37-38,41,46-50H,10-11,16,25-26,35-36,39-40H2,1-9H3/b38-37+/t41-,46+,47+,48-,49+,50+,54-/m0/s1.
What are the key properties of methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate?
methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate has a molecular weight of 893.34 g/mol, XLogP of 10.46, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate is sourced from PubChem (CID 18604460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).