(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C26H41FO5 — CID 56984415

IUPAC(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCCC(F)CC=C(OC1CCCCO1)[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H41FO5/c1-2-3-8-19(27)11-12-22(31-24-9-4-6-13-29-24)26-21-17-20(28)15-18(21)16-23(26)32-25-10-5-7-14-30-25/h12,18-19,21,23-26H,2-11,13-17H2,1H3/t18-,19?,21-,23+,24?,25?,26-/m0/s1
InChIKeyMAGXWHXBYSTQTB-GNLJWTOISA-N
MW452.61 g/mol
LogP5.86
Rot. Bonds10

About (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 56984415) has the molecular formula C26H41FO5 and a molecular weight of 452.61 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID56984415
Molecular FormulaC26H41FO5
Molecular Weight452.61 g/mol
Exact Mass452.29
IUPAC Name(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCCC(F)CC=C(OC1CCCCO1)[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H41FO5/c1-2-3-8-19(27)11-12-22(31-24-9-4-6-13-29-24)26-21-17-20(28)15-18(21)16-23(26)32-25-10-5-7-14-30-25/h12,18-19,21,23-26H,2-11,13-17H2,1H3/t18-,19?,21-,23+,24?,25?,26-/m0/s1
InChIKeyMAGXWHXBYSTQTB-GNLJWTOISA-N
XLogP5.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 56984415) is (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCCCC(F)CC=C(OC1CCCCO1)[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is MAGXWHXBYSTQTB-GNLJWTOISA-N. The full InChI is InChI=1S/C26H41FO5/c1-2-3-8-19(27)11-12-22(31-24-9-4-6-13-29-24)26-21-17-20(28)15-18(21)16-23(26)32-25-10-5-7-14-30-25/h12,18-19,21,23-26H,2-11,13-17H2,1H3/t18-,19?,21-,23+,24?,25?,26-/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 452.61 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 56984415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).