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

C26H41FO5 — CID 70586882

IUPAC(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCC[C@@H](F)[C@H](C=C[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H41FO5/c1-2-3-8-22(27)23(31-25-9-4-6-13-29-25)12-11-20-21-17-19(28)15-18(21)16-24(20)32-26-10-5-7-14-30-26/h11-12,18,20-26H,2-10,13-17H2,1H3/t18-,20+,21-,22+,23-,24+,25?,26?/m0/s1
InChIKeyAJDAJJLXORXEHK-NWVXRZRPSA-N
MW452.61 g/mol
LogP5.51
Rot. Bonds10

About (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70586882) has the molecular formula C26H41FO5 and a molecular weight of 452.61 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70586882
Molecular FormulaC26H41FO5
Molecular Weight452.61 g/mol
Exact Mass452.29
IUPAC Name(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCC[C@@H](F)[C@H](C=C[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H41FO5/c1-2-3-8-22(27)23(31-25-9-4-6-13-29-25)12-11-20-21-17-19(28)15-18(21)16-24(20)32-26-10-5-7-14-30-26/h11-12,18,20-26H,2-10,13-17H2,1H3/t18-,20+,21-,22+,23-,24+,25?,26?/m0/s1
InChIKeyAJDAJJLXORXEHK-NWVXRZRPSA-N
XLogP5.51
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 ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70586882) is (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCCC[C@@H](F)[C@H](C=C[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is AJDAJJLXORXEHK-NWVXRZRPSA-N. The full InChI is InChI=1S/C26H41FO5/c1-2-3-8-22(27)23(31-25-9-4-6-13-29-25)12-11-20-21-17-19(28)15-18(21)16-24(20)32-26-10-5-7-14-30-26/h11-12,18,20-26H,2-10,13-17H2,1H3/t18-,20+,21-,22+,23-,24+,25?,26?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(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-[(3S,4R)-4-fluoro-3-(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 5.51, 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-[(3S,4R)-4-fluoro-3-(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 70586882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).