methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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

C23H36F3IO5 — CID 22813288

IUPACmethyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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]1[C@H](CO)C[C@@H]2O[C@H]([C@@H](I)CCCC(=O)OC)C[C@H]12)C(F)(F)F
InChIInChI=1S/C23H36F3IO5/c1-3-4-6-17(23(24,25)26)19(29)10-9-15-14(13-28)11-20-16(15)12-21(32-20)18(27)7-5-8-22(30)31-2/h9-10,14-21,28-29H,3-8,11-13H2,1-2H3/b10-9+/t14-,15-,16+,17+,18-,19+,20-,21-/m0/s1
InChIKeyAQVHWUDJRLQICP-HZYYYXNWSA-N
MW576.43 g/mol
LogP4.82
Rot. Bonds12

About methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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,4S,5R,6aS)-5-(hydroxymethyl)-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 22813288) has the molecular formula C23H36F3IO5 and a molecular weight of 576.43 g/mol. Its IUPAC name is methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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,4S,5R,6aS)-5-(hydroxymethyl)-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 CID22813288
Molecular FormulaC23H36F3IO5
Molecular Weight576.43 g/mol
Exact Mass576.16
IUPAC Namemethyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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]1[C@H](CO)C[C@@H]2O[C@H]([C@@H](I)CCCC(=O)OC)C[C@H]12)C(F)(F)F
InChIInChI=1S/C23H36F3IO5/c1-3-4-6-17(23(24,25)26)19(29)10-9-15-14(13-28)11-20-16(15)12-21(32-20)18(27)7-5-8-22(30)31-2/h9-10,14-21,28-29H,3-8,11-13H2,1-2H3/b10-9+/t14-,15-,16+,17+,18-,19+,20-,21-/m0/s1
InChIKeyAQVHWUDJRLQICP-HZYYYXNWSA-N
XLogP4.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4S,5R,6aS)-5-(hydroxymethyl)-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

(5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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-iodo-2-methylpentanoic acid
CID 70591323
methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 57192941
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70575163
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 57117997
(2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57260937
methyl (5R)-5-[(2R,3aR,4S,5R,6aS)-5-trimethylsilyloxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 11006064
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
CID 57174326
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
5-hydroxypentyl 5-[(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-bromopentanoate
CID 86737035
(5R)-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 101126613
methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70489341
methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate
CID 146567807

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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,4S,5R,6aS)-5-(hydroxymethyl)-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 22813288) is methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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,4S,5R,6aS)-5-(hydroxymethyl)-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,4S,5R,6aS)-5-(hydroxymethyl)-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]1[C@H](CO)C[C@@H]2O[C@H]([C@@H](I)CCCC(=O)OC)C[C@H]12)C(F)(F)F.
What is the InChIKey of methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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 AQVHWUDJRLQICP-HZYYYXNWSA-N. The full InChI is InChI=1S/C23H36F3IO5/c1-3-4-6-17(23(24,25)26)19(29)10-9-15-14(13-28)11-20-16(15)12-21(32-20)18(27)7-5-8-22(30)31-2/h9-10,14-21,28-29H,3-8,11-13H2,1-2H3/b10-9+/t14-,15-,16+,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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,4S,5R,6aS)-5-(hydroxymethyl)-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 576.43 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-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 22813288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).