methyl (2R,3aR,4S,5R,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-carboxylate

C23H37FO6 — CID 22813294

IUPACmethyl (2R,3aR,4S,5R,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-carboxylate
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H](CCCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-9-19(24)20(25)12-11-16-17-13-15(8-6-7-10-22(26)28-2)30-21(17)14-18(16)23(27)29-3/h11-12,15-21,25H,4-10,13-14H2,1-3H3/b12-11+/t15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyCGXFSWPSGSLLID-GJWFRZLYSA-N
MW428.54 g/mol
LogP3.75
Rot. Bonds12

About methyl (2R,3aR,4S,5R,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-carboxylate

methyl (2R,3aR,4S,5R,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-carboxylate (PubChem CID 22813294) has the molecular formula C23H37FO6 and a molecular weight of 428.54 g/mol. Its IUPAC name is methyl (2R,3aR,4S,5R,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-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,4S,5R,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-carboxylate
PubChem CID22813294
Molecular FormulaC23H37FO6
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Namemethyl (2R,3aR,4S,5R,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-carboxylate
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H](CCCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-9-19(24)20(25)12-11-16-17-13-15(8-6-7-10-22(26)28-2)30-21(17)14-18(16)23(27)29-3/h11-12,15-21,25H,4-10,13-14H2,1-3H3/b12-11+/t15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyCGXFSWPSGSLLID-GJWFRZLYSA-N
XLogP3.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3aR,4S,5R,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-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 methyl (2R,3aR,4S,5R,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-carboxylate?
The IUPAC name of methyl (2R,3aR,4S,5R,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-carboxylate (CID 22813294) is methyl (2R,3aR,4S,5R,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-carboxylate.
What is the SMILES notation for methyl (2R,3aR,4S,5R,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-carboxylate?
The canonical SMILES for methyl (2R,3aR,4S,5R,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-carboxylate is CCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H](CCCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3aR,4S,5R,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-carboxylate?
The InChIKey is CGXFSWPSGSLLID-GJWFRZLYSA-N. The full InChI is InChI=1S/C23H37FO6/c1-4-5-9-19(24)20(25)12-11-16-17-13-15(8-6-7-10-22(26)28-2)30-21(17)14-18(16)23(27)29-3/h11-12,15-21,25H,4-10,13-14H2,1-3H3/b12-11+/t15-,16+,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of methyl (2R,3aR,4S,5R,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-carboxylate?
methyl (2R,3aR,4S,5R,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-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,4S,5R,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-carboxylate is sourced from PubChem (CID 22813294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).