(3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H36F2O3Si — CID 70434872

IUPAC(3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(/C=C/[C@H]1CC[C@@H]2OC(=O)[C@H](F)[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36F2O3Si/c1-7-8-9-15(22)16(26-27(5,6)21(2,3)4)12-10-14-11-13-17-18(14)19(23)20(24)25-17/h10,12,14-19H,7-9,11,13H2,1-6H3/b12-10+/t14-,15?,16?,17-,18+,19+/m0/s1
InChIKeyCPFFPLSAXYCEEG-MHJZIWPPSA-N
MW402.60 g/mol
LogP5.75
Rot. Bonds8

About (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70434872) has the molecular formula C21H36F2O3Si and a molecular weight of 402.60 g/mol. Its IUPAC name is (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70434872
Molecular FormulaC21H36F2O3Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Name(3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(/C=C/[C@H]1CC[C@@H]2OC(=O)[C@H](F)[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36F2O3Si/c1-7-8-9-15(22)16(26-27(5,6)21(2,3)4)12-10-14-11-13-17-18(14)19(23)20(24)25-17/h10,12,14-19H,7-9,11,13H2,1-6H3/b12-10+/t14-,15?,16?,17-,18+,19+/m0/s1
InChIKeyCPFFPLSAXYCEEG-MHJZIWPPSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70434872) is (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)C(/C=C/[C@H]1CC[C@@H]2OC(=O)[C@H](F)[C@@H]21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CPFFPLSAXYCEEG-MHJZIWPPSA-N. The full InChI is InChI=1S/C21H36F2O3Si/c1-7-8-9-15(22)16(26-27(5,6)21(2,3)4)12-10-14-11-13-17-18(14)19(23)20(24)25-17/h10,12,14-19H,7-9,11,13H2,1-6H3/b12-10+/t14-,15?,16?,17-,18+,19+/m0/s1.
What are the key properties of (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 402.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70434872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).