ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate

C27H46O6 — CID 57140559

IUPACethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
SMILESCCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(CC)(OCCCO)C(=O)OCC
InChIInChI=1S/C27H46O6/c1-4-7-8-9-10-11-15-22-18-19-24(29)23(22)16-12-13-17-25(30)27(5-2,26(31)32-6-3)33-21-14-20-28/h7-8,11,15,22-23,25,28,30H,4-6,9-10,12-14,16-21H2,1-3H3/t22-,23+,25?,27?/m0/s1
InChIKeyDICKUIWNQDJCPA-TVXBQVBBSA-N
MW466.66 g/mol
LogP4.92
Rot. Bonds18

About ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate

ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate (PubChem CID 57140559) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
PubChem CID57140559
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Nameethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
SMILESCCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(CC)(OCCCO)C(=O)OCC
InChIInChI=1S/C27H46O6/c1-4-7-8-9-10-11-15-22-18-19-24(29)23(22)16-12-13-17-25(30)27(5-2,26(31)32-6-3)33-21-14-20-28/h7-8,11,15,22-23,25,28,30H,4-6,9-10,12-14,16-21H2,1-3H3/t22-,23+,25?,27?/m0/s1
InChIKeyDICKUIWNQDJCPA-TVXBQVBBSA-N
XLogP4.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
CID 57263277
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57198673
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
CID 56975673
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
CID 57305704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate (CID 57140559) is ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate is CCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(CC)(OCCCO)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?
The InChIKey is DICKUIWNQDJCPA-TVXBQVBBSA-N. The full InChI is InChI=1S/C27H46O6/c1-4-7-8-9-10-11-15-22-18-19-24(29)23(22)16-12-13-17-25(30)27(5-2,26(31)32-6-3)33-21-14-20-28/h7-8,11,15,22-23,25,28,30H,4-6,9-10,12-14,16-21H2,1-3H3/t22-,23+,25?,27?/m0/s1.
What are the key properties of ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?
ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate has a molecular weight of 466.66 g/mol, XLogP of 4.92, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 57140559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).