(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid

C20H30F2O5 — CID 5311226

IUPAC(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)O)C2(F)F
InChIInChI=1S/C20H30F2O5/c1-2-3-4-7-13(23)10-11-14-15(24)12-16-19(14)20(21,22)17(27-16)8-5-6-9-18(25)26/h8,10-11,13-16,19,23-24H,2-7,9,12H2,1H3,(H,25,26)/b11-10+,17-8-/t13-,14-,15+,16-,19+/m0/s1
InChIKeyILUYAOVLMOPQAI-BFOOZVJSSA-N
MW388.45 g/mol
LogP3.65
Rot. Bonds10

About (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid

(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 5311226) has the molecular formula C20H30F2O5 and a molecular weight of 388.45 g/mol. Its IUPAC name is (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID5311226
Molecular FormulaC20H30F2O5
Molecular Weight388.45 g/mol
Exact Mass388.21
IUPAC Name(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)O)C2(F)F
InChIInChI=1S/C20H30F2O5/c1-2-3-4-7-13(23)10-11-14-15(24)12-16-19(14)20(21,22)17(27-16)8-5-6-9-18(25)26/h8,10-11,13-16,19,23-24H,2-7,9,12H2,1H3,(H,25,26)/b11-10+,17-8-/t13-,14-,15+,16-,19+/m0/s1
InChIKeyILUYAOVLMOPQAI-BFOOZVJSSA-N
XLogP3.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid (CID 5311226) is (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)O)C2(F)F.
What is the InChIKey of (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is ILUYAOVLMOPQAI-BFOOZVJSSA-N. The full InChI is InChI=1S/C20H30F2O5/c1-2-3-4-7-13(23)10-11-14-15(24)12-16-19(14)20(21,22)17(27-16)8-5-6-9-18(25)26/h8,10-11,13-16,19,23-24H,2-7,9,12H2,1H3,(H,25,26)/b11-10+,17-8-/t13-,14-,15+,16-,19+/m0/s1.
What are the key properties of (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid?
(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 388.45 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 5311226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).