(6S)-6-[(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]-6-fluorohexan-2-ol

C54H75FO5Si2 — CID 70464227

IUPAC(6S)-6-[(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]-6-fluorohexan-2-ol
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@@H](F)CCCC(C)O)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H75FO5Si2/c1-10-11-16-27-42(59-61(52(3,4)5,43-28-17-12-18-29-43)44-30-19-13-20-31-44)37-38-47-48-40-54(57-9,51(55)36-25-26-41(2)56)58-49(48)39-50(47)60-62(53(6,7)8,45-32-21-14-22-33-45)46-34-23-15-24-35-46/h12-15,17-24,28-35,37-38,41-42,47-51,56H,10-11,16,25-27,36,39-40H2,1-9H3/b38-37+/t41?,42-,47+,48+,49-,50+,51-,54-/m0/s1
InChIKeyTXLLUBJHKVNJKW-ZKYCOQMCSA-N
MW879.36 g/mol
LogP10.67
Rot. Bonds20

About (6S)-6-[(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]-6-fluorohexan-2-ol

(6S)-6-[(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]-6-fluorohexan-2-ol (PubChem CID 70464227) has the molecular formula C54H75FO5Si2 and a molecular weight of 879.36 g/mol. Its IUPAC name is (6S)-6-[(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]-6-fluorohexan-2-ol.

Molecular Properties

Compound Name(6S)-6-[(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]-6-fluorohexan-2-ol
PubChem CID70464227
Molecular FormulaC54H75FO5Si2
Molecular Weight879.36 g/mol
Exact Mass878.51
IUPAC Name(6S)-6-[(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]-6-fluorohexan-2-ol
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@@H](F)CCCC(C)O)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H75FO5Si2/c1-10-11-16-27-42(59-61(52(3,4)5,43-28-17-12-18-29-43)44-30-19-13-20-31-44)37-38-47-48-40-54(57-9,51(55)36-25-26-41(2)56)58-49(48)39-50(47)60-62(53(6,7)8,45-32-21-14-22-33-45)46-34-23-15-24-35-46/h12-15,17-24,28-35,37-38,41-42,47-51,56H,10-11,16,25-27,36,39-40H2,1-9H3/b38-37+/t41?,42-,47+,48+,49-,50+,51-,54-/m0/s1
InChIKeyTXLLUBJHKVNJKW-ZKYCOQMCSA-N
XLogP10.67
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.36
LogP ≤ 510.67
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'}

Analyze (6S)-6-[(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]-6-fluorohexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(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]-6-fluorohexan-2-ol?
The IUPAC name of (6S)-6-[(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]-6-fluorohexan-2-ol (CID 70464227) is (6S)-6-[(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]-6-fluorohexan-2-ol.
What is the SMILES notation for (6S)-6-[(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]-6-fluorohexan-2-ol?
The canonical SMILES for (6S)-6-[(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]-6-fluorohexan-2-ol is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@@H](F)CCCC(C)O)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 (6S)-6-[(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]-6-fluorohexan-2-ol?
The InChIKey is TXLLUBJHKVNJKW-ZKYCOQMCSA-N. The full InChI is InChI=1S/C54H75FO5Si2/c1-10-11-16-27-42(59-61(52(3,4)5,43-28-17-12-18-29-43)44-30-19-13-20-31-44)37-38-47-48-40-54(57-9,51(55)36-25-26-41(2)56)58-49(48)39-50(47)60-62(53(6,7)8,45-32-21-14-22-33-45)46-34-23-15-24-35-46/h12-15,17-24,28-35,37-38,41-42,47-51,56H,10-11,16,25-27,36,39-40H2,1-9H3/b38-37+/t41?,42-,47+,48+,49-,50+,51-,54-/m0/s1.
What are the key properties of (6S)-6-[(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]-6-fluorohexan-2-ol?
(6S)-6-[(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]-6-fluorohexan-2-ol has a molecular weight of 879.36 g/mol, XLogP of 10.67, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(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]-6-fluorohexan-2-ol is sourced from PubChem (CID 70464227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).