ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate

C24H38O7 — CID 57311651

IUPACethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
SMILESCCCC[C@@H](C=O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)C(=O)OCC
InChIInChI=1S/C24H38O7/c1-3-5-10-18(17-25)11-9-12-19-14-15-21(26)20(19)13-7-6-8-16-24(29,30)22(27)23(28)31-4-2/h9,12,17-20,29-30H,3-8,10-11,13-16H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyJUQJRNKFCMIUDW-HSALFYBXSA-N
MW438.56 g/mol
LogP3.30
Rot. Bonds16

About ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate

ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate (PubChem CID 57311651) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
PubChem CID57311651
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Nameethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
SMILESCCCC[C@@H](C=O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)C(=O)OCC
InChIInChI=1S/C24H38O7/c1-3-5-10-18(17-25)11-9-12-19-14-15-21(26)20(19)13-7-6-8-16-24(29,30)22(27)23(28)31-4-2/h9,12,17-20,29-30H,3-8,10-11,13-16H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyJUQJRNKFCMIUDW-HSALFYBXSA-N
XLogP3.30
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
CID 70597470
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate
CID 54497648
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
CID 54151220
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70619273
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate?
The IUPAC name of ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate (CID 57311651) is ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate.
What is the SMILES notation for ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate?
The canonical SMILES for ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate is CCCC[C@@H](C=O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate?
The InChIKey is JUQJRNKFCMIUDW-HSALFYBXSA-N. The full InChI is InChI=1S/C24H38O7/c1-3-5-10-18(17-25)11-9-12-19-14-15-21(26)20(19)13-7-6-8-16-24(29,30)22(27)23(28)31-4-2/h9,12,17-20,29-30H,3-8,10-11,13-16H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate?
ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate has a molecular weight of 438.56 g/mol, XLogP of 3.30, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate is sourced from PubChem (CID 57311651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).