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

C23H36FIO6 — CID 22813287

IUPACmethyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-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]([C@@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H36FIO6/c1-4-5-7-17(24)19(26)11-10-14-15-12-21(18(25)8-6-9-22(27)29-2)31-20(15)13-16(14)23(28)30-3/h10-11,14-21,26H,4-9,12-13H2,1-3H3/b11-10+/t14-,15+,16+,17+,18-,19+,20-,21-/m0/s1
InChIKeyLLESIIBINGWOTP-WGZZWXPUSA-N
MW554.44 g/mol
LogP4.16
Rot. Bonds12

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

methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate (PubChem CID 22813287) has the molecular formula C23H36FIO6 and a molecular weight of 554.44 g/mol. Its IUPAC name is methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
PubChem CID22813287
Molecular FormulaC23H36FIO6
Molecular Weight554.44 g/mol
Exact Mass554.15
IUPAC Namemethyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-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]([C@@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H36FIO6/c1-4-5-7-17(24)19(26)11-10-14-15-12-21(18(25)8-6-9-22(27)29-2)31-20(15)13-16(14)23(28)30-3/h10-11,14-21,26H,4-9,12-13H2,1-3H3/b11-10+/t14-,15+,16+,17+,18-,19+,20-,21-/m0/s1
InChIKeyLLESIIBINGWOTP-WGZZWXPUSA-N
XLogP4.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-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

5,6Beta-Dihydro PGI2
CID 91746207
6alpha-PGI1
CID 35024150
Bacillariolide II
CID 10958067
CL 115999
CID 6439128
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
PGI1, 6beta
CID 53394230
5-[(2R,4R)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 171377316
(5R)-5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126612
(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126615
(5R)-5-[(2R,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoic acid
CID 13034922

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate (CID 22813287) is methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-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]([C@@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The InChIKey is LLESIIBINGWOTP-WGZZWXPUSA-N. The full InChI is InChI=1S/C23H36FIO6/c1-4-5-7-17(24)19(26)11-10-14-15-12-21(18(25)8-6-9-22(27)29-2)31-20(15)13-16(14)23(28)30-3/h10-11,14-21,26H,4-9,12-13H2,1-3H3/b11-10+/t14-,15+,16+,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate has a molecular weight of 554.44 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1S)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 22813287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).