5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C26H43FO5 — CID 57317548

IUPAC5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(F)C(O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H43FO5/c1-2-3-9-22(27)23(28)13-12-20-21-16-18(8-4-5-10-25(29)30)15-19(21)17-24(20)32-26-11-6-7-14-31-26/h8,19-24,26,28H,2-7,9-17H2,1H3,(H,29,30)/t19-,20+,21-,22?,23?,24+,26?/m0/s1
InChIKeyMGRKRYZSJJKYRK-VRRAMLGOSA-N
MW454.62 g/mol
LogP5.80
Rot. Bonds13

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

5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 57317548) has the molecular formula C26H43FO5 and a molecular weight of 454.62 g/mol. Its IUPAC name is 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID57317548
Molecular FormulaC26H43FO5
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(F)C(O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H43FO5/c1-2-3-9-22(27)23(28)13-12-20-21-16-18(8-4-5-10-25(29)30)15-19(21)17-24(20)32-26-11-6-7-14-31-26/h8,19-24,26,28H,2-7,9-17H2,1H3,(H,29,30)/t19-,20+,21-,22?,23?,24+,26?/m0/s1
InChIKeyMGRKRYZSJJKYRK-VRRAMLGOSA-N
XLogP5.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 57317548) is 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-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,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCC(F)C(O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is MGRKRYZSJJKYRK-VRRAMLGOSA-N. The full InChI is InChI=1S/C26H43FO5/c1-2-3-9-22(27)23(28)13-12-20-21-16-18(8-4-5-10-25(29)30)15-19(21)17-24(20)32-26-11-6-7-14-31-26/h8,19-24,26,28H,2-7,9-17H2,1H3,(H,29,30)/t19-,20+,21-,22?,23?,24+,26?/m0/s1.
What are the key properties of 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 454.62 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 57317548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).