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

C26H41FO6 — CID 18600708

IUPAC(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H41FO6/c1-3-4-13-26(2,27)22(33-25-10-6-8-15-30-25)12-11-18-19-16-23(28)31-21(19)17-20(18)32-24-9-5-7-14-29-24/h11-12,18-22,24-25H,3-10,13-17H2,1-2H3/b12-11+/t18-,19-,20-,21+,22+,24?,25?,26?/m0/s1
InChIKeyNBNWOHJKQRYWSR-CJMDQNIYSA-N
MW468.61 g/mol
LogP5.24
Rot. Bonds10

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

(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600708) has the molecular formula C26H41FO6 and a molecular weight of 468.61 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600708
Molecular FormulaC26H41FO6
Molecular Weight468.61 g/mol
Exact Mass468.29
IUPAC Name(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H41FO6/c1-3-4-13-26(2,27)22(33-25-10-6-8-15-30-25)12-11-18-19-16-23(28)31-21(19)17-20(18)32-24-9-5-7-14-29-24/h11-12,18-22,24-25H,3-10,13-17H2,1-2H3/b12-11+/t18-,19-,20-,21+,22+,24?,25?,26?/m0/s1
InChIKeyNBNWOHJKQRYWSR-CJMDQNIYSA-N
XLogP5.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-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 (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600708) is (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(F)[C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is NBNWOHJKQRYWSR-CJMDQNIYSA-N. The full InChI is InChI=1S/C26H41FO6/c1-3-4-13-26(2,27)22(33-25-10-6-8-15-30-25)12-11-18-19-16-23(28)31-21(19)17-20(18)32-24-9-5-7-14-29-24/h11-12,18-22,24-25H,3-10,13-17H2,1-2H3/b12-11+/t18-,19-,20-,21+,22+,24?,25?,26?/m0/s1.
What are the key properties of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 468.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).