ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate

C17H28O5 — CID 24884648

IUPACethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H](CC(=O)OCC)C(=O)C[C@@H]1O
InChIInChI=1S/C17H28O5/c1-3-5-6-7-12(18)8-9-13-14(10-17(21)22-4-2)16(20)11-15(13)19/h8-9,12-15,18-19H,3-7,10-11H2,1-2H3/b9-8+/t12-,13+,14-,15-/m0/s1
InChIKeyHPBUBGQTCPAZPE-VOMKZKQKSA-N
MW312.41 g/mol
LogP2.00
Rot. Bonds9

About ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate

ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate (PubChem CID 24884648) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate
PubChem CID24884648
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H](CC(=O)OCC)C(=O)C[C@@H]1O
InChIInChI=1S/C17H28O5/c1-3-5-6-7-12(18)8-9-13-14(10-17(21)22-4-2)16(20)11-15(13)19/h8-9,12-15,18-19H,3-7,10-11H2,1-2H3/b9-8+/t12-,13+,14-,15-/m0/s1
InChIKeyHPBUBGQTCPAZPE-VOMKZKQKSA-N
XLogP2.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.00
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 ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate with MolForge

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Related Compounds

ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
CID 71178492
3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004941
[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
CID 157004108
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
CID 157003115
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate (CID 24884648) is ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CC(=O)OCC)C(=O)C[C@@H]1O.
What is the InChIKey of ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate?
The InChIKey is HPBUBGQTCPAZPE-VOMKZKQKSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-5-6-7-12(18)8-9-13-14(10-17(21)22-4-2)16(20)11-15(13)19/h8-9,12-15,18-19H,3-7,10-11H2,1-2H3/b9-8+/t12-,13+,14-,15-/m0/s1.
What are the key properties of ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate?
ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate has a molecular weight of 312.41 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate is sourced from PubChem (CID 24884648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).