(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H34F2O4 — CID 18600697

IUPAC(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C22H34F2O4/c1-4-5-11-22(3,24)17(28-18-8-6-7-12-26-18)10-9-15-14(2)13-16-19(15)20(23)21(25)27-16/h9-10,14-20H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,22?/m0/s1
InChIKeyRQHYJEUWRURUGM-LKHSDUMISA-N
MW400.51 g/mol
LogP4.91
Rot. Bonds8

About (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600697) has the molecular formula C22H34F2O4 and a molecular weight of 400.51 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600697
Molecular FormulaC22H34F2O4
Molecular Weight400.51 g/mol
Exact Mass400.24
IUPAC Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C22H34F2O4/c1-4-5-11-22(3,24)17(28-18-8-6-7-12-26-18)10-9-15-14(2)13-16-19(15)20(23)21(25)27-16/h9-10,14-20H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,22?/m0/s1
InChIKeyRQHYJEUWRURUGM-LKHSDUMISA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-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 (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600697) is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1.
What is the InChIKey of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RQHYJEUWRURUGM-LKHSDUMISA-N. The full InChI is InChI=1S/C22H34F2O4/c1-4-5-11-22(3,24)17(28-18-8-6-7-12-26-18)10-9-15-14(2)13-16-19(15)20(23)21(25)27-16/h9-10,14-20H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,22?/m0/s1.
What are the key properties of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 400.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).