methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

C33H64FIO5Si2 — CID 56607156

IUPACmethyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2[C@H](F)[C@@H]([C@@H](I)CCCC(=O)OC)O[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64FIO5Si2/c1-13-14-15-17-23(39-41(9,10)32(2,3)4)20-21-24-26(40-42(11,12)33(5,6)7)22-27-29(24)30(34)31(38-27)25(35)18-16-19-28(36)37-8/h23-27,29-31H,13-22H2,1-12H3/t23-,24-,25-,26+,27+,29+,30-,31+/m0/s1
InChIKeySXBQDARQWKTYIO-NMNPBAHRSA-N
MW742.94 g/mol
LogP10.02
Rot. Bonds16

About methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 56607156) has the molecular formula C33H64FIO5Si2 and a molecular weight of 742.94 g/mol. Its IUPAC name is methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
PubChem CID56607156
Molecular FormulaC33H64FIO5Si2
Molecular Weight742.94 g/mol
Exact Mass742.33
IUPAC Namemethyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2[C@H](F)[C@@H]([C@@H](I)CCCC(=O)OC)O[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64FIO5Si2/c1-13-14-15-17-23(39-41(9,10)32(2,3)4)20-21-24-26(40-42(11,12)33(5,6)7)22-27-29(24)30(34)31(38-27)25(35)18-16-19-28(36)37-8/h23-27,29-31H,13-22H2,1-12H3/t23-,24-,25-,26+,27+,29+,30-,31+/m0/s1
InChIKeySXBQDARQWKTYIO-NMNPBAHRSA-N
XLogP10.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The IUPAC name of methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 56607156) is methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.
What is the SMILES notation for methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The canonical SMILES for methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is CCCCC[C@@H](CC[C@@H]1[C@H]2[C@H](F)[C@@H]([C@@H](I)CCCC(=O)OC)O[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The InChIKey is SXBQDARQWKTYIO-NMNPBAHRSA-N. The full InChI is InChI=1S/C33H64FIO5Si2/c1-13-14-15-17-23(39-41(9,10)32(2,3)4)20-21-24-26(40-42(11,12)33(5,6)7)22-27-29(24)30(34)31(38-27)25(35)18-16-19-28(36)37-8/h23-27,29-31H,13-22H2,1-12H3/t23-,24-,25-,26+,27+,29+,30-,31+/m0/s1.
What are the key properties of methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 742.94 g/mol, XLogP of 10.02, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 56607156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).