ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate

C23H40O5 — CID 70636825

IUPACethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
SMILESCCCC(C)C(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C23H40O5/c1-4-11-17(3)20(24)14-10-13-19-18(21(25)16-22(19)26)12-8-6-7-9-15-23(27)28-5-2/h9,15,17-20,22,24,26H,4-8,10-14,16H2,1-3H3/t17?,18-,19-,20?,22-/m1/s1
InChIKeyCDLFIWLSZUAVHE-SPFHDNFTSA-N
MW396.57 g/mol
LogP4.20
Rot. Bonds14

About ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate

ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate (PubChem CID 70636825) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
PubChem CID70636825
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Nameethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
SMILESCCCC(C)C(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C23H40O5/c1-4-11-17(3)20(24)14-10-13-19-18(21(25)16-22(19)26)12-8-6-7-9-15-23(27)28-5-2/h9,15,17-20,22,24,26H,4-8,10-14,16H2,1-3H3/t17?,18-,19-,20?,22-/m1/s1
InChIKeyCDLFIWLSZUAVHE-SPFHDNFTSA-N
XLogP4.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
CID 70147156
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
CID 22820291
ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
CID 70637099
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate
CID 101388018
ethyl 13-methyltetradec-2-enoate
CID 71332881
methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 134715739
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate
CID 57237212
ethyl (E)-octadec-2-enoate
CID 10913939

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate (CID 70636825) is ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate is CCCC(C)C(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=CC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is CDLFIWLSZUAVHE-SPFHDNFTSA-N. The full InChI is InChI=1S/C23H40O5/c1-4-11-17(3)20(24)14-10-13-19-18(21(25)16-22(19)26)12-8-6-7-9-15-23(27)28-5-2/h9,15,17-20,22,24,26H,4-8,10-14,16H2,1-3H3/t17?,18-,19-,20?,22-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate?
ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 396.57 g/mol, XLogP of 4.20, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 70636825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).