5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C26H38F2O5 — CID 57128944

IUPAC5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(F)(F)C(=O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H38F2O5/c1-2-3-13-26(27,28)23(29)12-11-20-21-16-18(8-4-5-9-24(30)31)15-19(21)17-22(20)33-25-10-6-7-14-32-25/h8,11-12,19-22,25H,2-7,9-10,13-17H2,1H3,(H,30,31)/t19-,20-,21-,22+,25?/m0/s1
InChIKeySATLDHJDQKIISS-LBNYSLGASA-N
MW468.58 g/mol
LogP6.08
Rot. Bonds12

About 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 57128944) has the molecular formula C26H38F2O5 and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID57128944
Molecular FormulaC26H38F2O5
Molecular Weight468.58 g/mol
Exact Mass468.27
IUPAC Name5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(F)(F)C(=O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H38F2O5/c1-2-3-13-26(27,28)23(29)12-11-20-21-16-18(8-4-5-9-24(30)31)15-19(21)17-22(20)33-25-10-6-7-14-32-25/h8,11-12,19-22,25H,2-7,9-10,13-17H2,1H3,(H,30,31)/t19-,20-,21-,22+,25?/m0/s1
InChIKeySATLDHJDQKIISS-LBNYSLGASA-N
XLogP6.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 57128944) is 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCC(F)(F)C(=O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is SATLDHJDQKIISS-LBNYSLGASA-N. The full InChI is InChI=1S/C26H38F2O5/c1-2-3-13-26(27,28)23(29)12-11-20-21-16-18(8-4-5-9-24(30)31)15-19(21)17-22(20)33-25-10-6-7-14-32-25/h8,11-12,19-22,25H,2-7,9-10,13-17H2,1H3,(H,30,31)/t19-,20-,21-,22+,25?/m0/s1.
What are the key properties of 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 468.58 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 57128944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).