methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate

C33H61FO5Si2 — CID 70455319

IUPACmethyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-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](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C33H61FO5Si2/c1-9-16-17-19-26(38-40(10-2,11-3)12-4)22-23-27-28-24-32(29(34)20-18-21-33(35)36-8)37-30(28)25-31(27)39-41(13-5,14-6)15-7/h22-24,26-31H,9-21,25H2,1-8H3/b23-22+/t26-,27+,28+,29-,30-,31+/m0/s1
InChIKeyWARGPIBDGACNMF-QMOSGEONSA-N
MW613.02 g/mol
LogP9.50
Rot. Bonds21

About methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate

methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate (PubChem CID 70455319) has the molecular formula C33H61FO5Si2 and a molecular weight of 613.02 g/mol. Its IUPAC name is methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
PubChem CID70455319
Molecular FormulaC33H61FO5Si2
Molecular Weight613.02 g/mol
Exact Mass612.40
IUPAC Namemethyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-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](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C33H61FO5Si2/c1-9-16-17-19-26(38-40(10-2,11-3)12-4)22-23-27-28-24-32(29(34)20-18-21-33(35)36-8)37-30(28)25-31(27)39-41(13-5,14-6)15-7/h22-24,26-31H,9-21,25H2,1-8H3/b23-22+/t26-,27+,28+,29-,30-,31+/m0/s1
InChIKeyWARGPIBDGACNMF-QMOSGEONSA-N
XLogP9.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 59.50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate?
The IUPAC name of methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate (CID 70455319) is methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate.
What is the SMILES notation for methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate?
The canonical SMILES for methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-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](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate?
The InChIKey is WARGPIBDGACNMF-QMOSGEONSA-N. The full InChI is InChI=1S/C33H61FO5Si2/c1-9-16-17-19-26(38-40(10-2,11-3)12-4)22-23-27-28-24-32(29(34)20-18-21-33(35)36-8)37-30(28)25-31(27)39-41(13-5,14-6)15-7/h22-24,26-31H,9-21,25H2,1-8H3/b23-22+/t26-,27+,28+,29-,30-,31+/m0/s1.
What are the key properties of methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate?
methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate has a molecular weight of 613.02 g/mol, XLogP of 9.50, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate is sourced from PubChem (CID 70455319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).