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

C53H69FO5Si2 — CID 70455500

IUPACmethyl (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
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C=C([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/C53H69FO5Si2/c1-9-10-15-25-40(58-60(52(2,3)4,41-26-16-11-17-27-41)42-28-18-12-19-29-42)36-37-45-46-38-50(47(54)34-24-35-51(55)56-8)57-48(46)39-49(45)59-61(53(5,6)7,43-30-20-13-21-31-43)44-32-22-14-23-33-44/h11-14,16-23,26-33,36-38,40,45-49H,9-10,15,24-25,34-35,39H2,1-8H3/b37-36+/t40-,45+,46+,47+,48-,49+/m0/s1
InChIKeyFZERJTUMDFTDFR-IZXBCLNGSA-N
MW861.30 g/mol
LogP10.61
Rot. Bonds19

About 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

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 (PubChem CID 70455500) has the molecular formula C53H69FO5Si2 and a molecular weight of 861.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70455500
Molecular FormulaC53H69FO5Si2
Molecular Weight861.30 g/mol
Exact Mass860.47
IUPAC Namemethyl (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
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C=C([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/C53H69FO5Si2/c1-9-10-15-25-40(58-60(52(2,3)4,41-26-16-11-17-27-41)42-28-18-12-19-29-42)36-37-45-46-38-50(47(54)34-24-35-51(55)56-8)57-48(46)39-49(45)59-61(53(5,6)7,43-30-20-13-21-31-43)44-32-22-14-23-33-44/h11-14,16-23,26-33,36-38,40,45-49H,9-10,15,24-25,34-35,39H2,1-8H3/b37-36+/t40-,45+,46+,47+,48-,49+/m0/s1
InChIKeyFZERJTUMDFTDFR-IZXBCLNGSA-N
XLogP10.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.30
LogP ≤ 510.61
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'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl-[(E,3R)-1-iodooct-1-en-3-yl]oxy-diphenylsilane
CID 10719924
methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate
CID 101068041
methyl 7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoct-1-enyl)cyclopentyl]heptanoate
CID 634633
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)-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
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503
methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 102116988
5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
CID 71613731
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C=C([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-[(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?
The InChIKey is FZERJTUMDFTDFR-IZXBCLNGSA-N. The full InChI is InChI=1S/C53H69FO5Si2/c1-9-10-15-25-40(58-60(52(2,3)4,41-26-16-11-17-27-41)42-28-18-12-19-29-42)36-37-45-46-38-50(47(54)34-24-35-51(55)56-8)57-48(46)39-49(45)59-61(53(5,6)7,43-30-20-13-21-31-43)44-32-22-14-23-33-44/h11-14,16-23,26-33,36-38,40,45-49H,9-10,15,24-25,34-35,39H2,1-8H3/b37-36+/t40-,45+,46+,47+,48-,49+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 861.30 g/mol, XLogP of 10.61, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).