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

C21H32F2O4 — CID 18600694

IUPAC(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C21H32F2O4/c1-3-4-7-15(22)16(26-18-8-5-6-11-25-18)10-9-14-13(2)12-17-19(14)20(23)21(24)27-17/h9-10,13-20H,3-8,11-12H2,1-2H3/b10-9+/t13-,14+,15?,16?,17+,18?,19-,20+/m0/s1
InChIKeySBERFDYKAYGNLJ-UMKBIILCSA-N
MW386.48 g/mol
LogP4.52
Rot. Bonds8

About (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-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-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600694) has the molecular formula C21H32F2O4 and a molecular weight of 386.48 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-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-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600694
Molecular FormulaC21H32F2O4
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C21H32F2O4/c1-3-4-7-15(22)16(26-18-8-5-6-11-25-18)10-9-14-13(2)12-17-19(14)20(23)21(24)27-17/h9-10,13-20H,3-8,11-12H2,1-2H3/b10-9+/t13-,14+,15?,16?,17+,18?,19-,20+/m0/s1
InChIKeySBERFDYKAYGNLJ-UMKBIILCSA-N
XLogP4.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.52
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-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-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-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600694) is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-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-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-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(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-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SBERFDYKAYGNLJ-UMKBIILCSA-N. The full InChI is InChI=1S/C21H32F2O4/c1-3-4-7-15(22)16(26-18-8-5-6-11-25-18)10-9-14-13(2)12-17-19(14)20(23)21(24)27-17/h9-10,13-20H,3-8,11-12H2,1-2H3/b10-9+/t13-,14+,15?,16?,17+,18?,19-,20+/m0/s1.
What are the key properties of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-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-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 386.48 g/mol, XLogP of 4.52, 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-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 18600694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).