methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

C22H34F3IO4 — CID 22813290

IUPACmethyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCCCC[C@H]([C@H](O)/C=C/[C@H]1CC[C@@H]2O[C@H]([C@@H](I)CCCC(=O)OC)C[C@@H]21)C(F)(F)F
InChIInChI=1S/C22H34F3IO4/c1-3-4-6-16(22(23,24)25)18(27)11-9-14-10-12-19-15(14)13-20(30-19)17(26)7-5-8-21(28)29-2/h9,11,14-20,27H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyAALUDPBKCUBXIL-PBFFQXHWSA-N
MW546.41 g/mol
LogP5.60
Rot. Bonds11

About methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 22813290) has the molecular formula C22H34F3IO4 and a molecular weight of 546.41 g/mol. Its IUPAC name is methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
PubChem CID22813290
Molecular FormulaC22H34F3IO4
Molecular Weight546.41 g/mol
Exact Mass546.15
IUPAC Namemethyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCCCC[C@H]([C@H](O)/C=C/[C@H]1CC[C@@H]2O[C@H]([C@@H](I)CCCC(=O)OC)C[C@@H]21)C(F)(F)F
InChIInChI=1S/C22H34F3IO4/c1-3-4-6-16(22(23,24)25)18(27)11-9-14-10-12-19-15(14)13-20(30-19)17(26)7-5-8-21(28)29-2/h9,11,14-20,27H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyAALUDPBKCUBXIL-PBFFQXHWSA-N
XLogP5.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate with MolForge

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Related Compounds

Methyl (3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octen-1-yl)-2-pentalenepentanoate
CID 6436040
Tei 1324
CID 6439074
CL 115999
CID 6439128
11-Desoxyprostacyclin
CID 44144538
Methyl 5-[5-hydroxy-6-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 76112224
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
(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
[5R,6R,8R,9S,11R,12S,15R,16R]-methyl 5-iodo-6,9-epoxy-11-methyl-16-fluoro-15-hydroxyprost-(13E)-enoate
CID 13034926
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]pentanoic acid
CID 13195764
methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 18600729
methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
CID 22813260
(2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 22813261

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The IUPAC name of methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 22813290) is methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.
What is the SMILES notation for methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The canonical SMILES for methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is CCCC[C@H]([C@H](O)/C=C/[C@H]1CC[C@@H]2O[C@H]([C@@H](I)CCCC(=O)OC)C[C@@H]21)C(F)(F)F.
What is the InChIKey of methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The InChIKey is AALUDPBKCUBXIL-PBFFQXHWSA-N. The full InChI is InChI=1S/C22H34F3IO4/c1-3-4-6-16(22(23,24)25)18(27)11-9-14-10-12-19-15(14)13-20(30-19)17(26)7-5-8-21(28)29-2/h9,11,14-20,27H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 546.41 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(2S,3aR,4R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 22813290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).