3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate

C27H43FO5 — CID 118673966

IUPAC3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
SMILESC=C(/C=C\C=C1/CC[C@H]2C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@H]2C1)OCC(=O)OCCCF
InChIInChI=1S/C27H43FO5/c1-3-4-5-10-23(29)13-14-24-25-17-21(11-12-22(25)18-26(24)30)9-6-8-20(2)33-19-27(31)32-16-7-15-28/h6,8-9,22-26,29-30H,2-5,7,10-19H2,1H3/b8-6-,21-9+/t22-,23-,24+,25-,26+/m0/s1
InChIKeyUJDQCRIXXVYQOQ-UWKZRBHPSA-N
MW466.63 g/mol
LogP5.42
Rot. Bonds15

About 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate

3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate (PubChem CID 118673966) has the molecular formula C27H43FO5 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate.

Molecular Properties

Compound Name3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
PubChem CID118673966
Molecular FormulaC27H43FO5
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
SMILESC=C(/C=C\C=C1/CC[C@H]2C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@H]2C1)OCC(=O)OCCCF
InChIInChI=1S/C27H43FO5/c1-3-4-5-10-23(29)13-14-24-25-17-21(11-12-22(25)18-26(24)30)9-6-8-20(2)33-19-27(31)32-16-7-15-28/h6,8-9,22-26,29-30H,2-5,7,10-19H2,1H3/b8-6-,21-9+/t22-,23-,24+,25-,26+/m0/s1
InChIKeyUJDQCRIXXVYQOQ-UWKZRBHPSA-N
XLogP5.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
The IUPAC name of 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate (CID 118673966) is 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate.
What is the SMILES notation for 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
The canonical SMILES for 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate is C=C(/C=C\C=C1/CC[C@H]2C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@H]2C1)OCC(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
The InChIKey is UJDQCRIXXVYQOQ-UWKZRBHPSA-N. The full InChI is InChI=1S/C27H43FO5/c1-3-4-5-10-23(29)13-14-24-25-17-21(11-12-22(25)18-26(24)30)9-6-8-20(2)33-19-27(31)32-16-7-15-28/h6,8-9,22-26,29-30H,2-5,7,10-19H2,1H3/b8-6-,21-9+/t22-,23-,24+,25-,26+/m0/s1.
What are the key properties of 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate has a molecular weight of 466.63 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate is sourced from PubChem (CID 118673966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).