(2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid

C22H35FO6 — CID 22813298

IUPAC(2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1C(C(=O)O)C[C@@H]2O[C@H](CCCCC(=O)OC)C[C@@H]21
InChIInChI=1S/C22H35FO6/c1-3-4-8-18(23)19(24)11-10-15-16-12-14(7-5-6-9-21(25)28-2)29-20(16)13-17(15)22(26)27/h10-11,14-20,24H,3-9,12-13H2,1-2H3,(H,26,27)/b11-10+/t14-,15+,16-,17?,18-,19-,20+/m1/s1
InChIKeyOCXHQNHGVDPKMT-ZWPWUSAQSA-N
MW414.51 g/mol
LogP3.66
Rot. Bonds12

About (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid

(2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (PubChem CID 22813298) has the molecular formula C22H35FO6 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
PubChem CID22813298
Molecular FormulaC22H35FO6
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1C(C(=O)O)C[C@@H]2O[C@H](CCCCC(=O)OC)C[C@@H]21
InChIInChI=1S/C22H35FO6/c1-3-4-8-18(23)19(24)11-10-15-16-12-14(7-5-6-9-21(25)28-2)29-20(16)13-17(15)22(26)27/h10-11,14-20,24H,3-9,12-13H2,1-2H3,(H,26,27)/b11-10+/t14-,15+,16-,17?,18-,19-,20+/m1/s1
InChIKeyOCXHQNHGVDPKMT-ZWPWUSAQSA-N
XLogP3.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5(6)-Epoxy Prostaglandin E1
CID 53481368
5,6Beta-Dihydro PGI2
CID 91746207
(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
CID 11172501
6alpha-PGI1
CID 35024150
Bacillariolide II
CID 10958067
Bacillariolide III
CID 12137321
Dihomo-prostaglandin I(2)
CID 6438828
5,6-Dihydroprostacyclin
CID 6441087
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
CID 12895812
6beta-Pgi1
CID 5283108
Dihomo-PGI2
CID 42607297
PGI1, 6beta
CID 53394230

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The IUPAC name of (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (CID 22813298) is (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid.
What is the SMILES notation for (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The canonical SMILES for (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid is CCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1C(C(=O)O)C[C@@H]2O[C@H](CCCCC(=O)OC)C[C@@H]21.
What is the InChIKey of (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The InChIKey is OCXHQNHGVDPKMT-ZWPWUSAQSA-N. The full InChI is InChI=1S/C22H35FO6/c1-3-4-8-18(23)19(24)11-10-15-16-12-14(7-5-6-9-21(25)28-2)29-20(16)13-17(15)22(26)27/h10-11,14-20,24H,3-9,12-13H2,1-2H3,(H,26,27)/b11-10+/t14-,15+,16-,17?,18-,19-,20+/m1/s1.
What are the key properties of (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
(2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4S,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-(5-methoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid is sourced from PubChem (CID 22813298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).