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

C21H37FO3Si — CID 70435754

IUPAC(3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)[C@@H](/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37FO3Si/c1-7-8-9-17(22)19(25-26(5,6)21(2,3)4)13-11-15-10-12-18-16(15)14-20(23)24-18/h11,13,15-19H,7-10,12,14H2,1-6H3/b13-11+/t15-,16-,17?,18+,19-/m1/s1
InChIKeyJBMHPFXPEFLCRE-RHDMDTBDSA-N
MW384.61 g/mol
LogP5.80
Rot. Bonds8

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

(3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70435754) has the molecular formula C21H37FO3Si and a molecular weight of 384.61 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70435754
Molecular FormulaC21H37FO3Si
Molecular Weight384.61 g/mol
Exact Mass384.25
IUPAC Name(3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)[C@@H](/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37FO3Si/c1-7-8-9-17(22)19(25-26(5,6)21(2,3)4)13-11-15-10-12-18-16(15)14-20(23)24-18/h11,13,15-19H,7-10,12,14H2,1-6H3/b13-11+/t15-,16-,17?,18+,19-/m1/s1
InChIKeyJBMHPFXPEFLCRE-RHDMDTBDSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.80
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70435754) is (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)[C@@H](/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is JBMHPFXPEFLCRE-RHDMDTBDSA-N. The full InChI is InChI=1S/C21H37FO3Si/c1-7-8-9-17(22)19(25-26(5,6)21(2,3)4)13-11-15-10-12-18-16(15)14-20(23)24-18/h11,13,15-19H,7-10,12,14H2,1-6H3/b13-11+/t15-,16-,17?,18+,19-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 384.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70435754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).