2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

C24H36O6 — CID 54384739

IUPAC2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(OC(C)=O)C(=O)O)CCCC
InChIInChI=1S/C24H36O6/c1-4-6-16-24(29,5-2)17-10-11-19-14-15-21(26)20(19)12-8-7-9-13-22(23(27)28)30-18(3)25/h5,7-8,10-11,19-20,22,29H,2,4,6,9,12-17H2,1,3H3,(H,27,28)/t19-,20+,22?,24?/m0/s1
InChIKeyVCKPVCFRLPGHPS-MICDNJKTSA-N
MW420.55 g/mol
LogP4.38
Rot. Bonds14

About 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54384739) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID54384739
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(OC(C)=O)C(=O)O)CCCC
InChIInChI=1S/C24H36O6/c1-4-6-16-24(29,5-2)17-10-11-19-14-15-21(26)20(19)12-8-7-9-13-22(23(27)28)30-18(3)25/h5,7-8,10-11,19-20,22,29H,2,4,6,9,12-17H2,1,3H3,(H,27,28)/t19-,20+,22?,24?/m0/s1
InChIKeyVCKPVCFRLPGHPS-MICDNJKTSA-N
XLogP4.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
trans-(2R,3R)-3-(4-ethenyl-4,9-dihydroxynon-1-enyl)-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57136006
(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 56610729
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
CID 56992885
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
CID 70537131
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 54384739) is 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(OC(C)=O)C(=O)O)CCCC.
What is the InChIKey of 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is VCKPVCFRLPGHPS-MICDNJKTSA-N. The full InChI is InChI=1S/C24H36O6/c1-4-6-16-24(29,5-2)17-10-11-19-14-15-21(26)20(19)12-8-7-9-13-22(23(27)28)30-18(3)25/h5,7-8,10-11,19-20,22,29H,2,4,6,9,12-17H2,1,3H3,(H,27,28)/t19-,20+,22?,24?/m0/s1.
What are the key properties of 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 420.55 g/mol, XLogP of 4.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54384739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).