(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C25H40O5 — CID 56610729

IUPAC(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)CC=C[C@@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C25H40O5/c1-6-7-15-25(4,5)16-11-13-20-18(2)17-22(27)21(20)12-9-8-10-14-23(24(28)29)30-19(3)26/h8-9,11,13,18,20-21,23H,6-7,10,12,14-17H2,1-5H3,(H,28,29)/t18-,20-,21-,23-/m1/s1
InChIKeyCUFQNBFBMFOLMF-KTDPBYDISA-N
MW420.59 g/mol
LogP5.73
Rot. Bonds13

About (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 56610729) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID56610729
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)CC=C[C@@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C25H40O5/c1-6-7-15-25(4,5)16-11-13-20-18(2)17-22(27)21(20)12-9-8-10-14-23(24(28)29)30-19(3)26/h8-9,11,13,18,20-21,23H,6-7,10,12,14-17H2,1-5H3,(H,28,29)/t18-,20-,21-,23-/m1/s1
InChIKeyCUFQNBFBMFOLMF-KTDPBYDISA-N
XLogP5.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54384739
(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid
CID 70251780
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(Z)-7-[(1R,2R,3R)-2-[(E,4S)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769163
(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769777
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 57321368
trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one
CID 67951877
3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid
CID 70432494
(2R,3R,4R)-2-[(Z)-hept-2-enyl]-3-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-4-methylcyclopentan-1-one
CID 59070713
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
CID 70566790

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 56610729) is (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(C)(C)CC=C[C@@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is CUFQNBFBMFOLMF-KTDPBYDISA-N. The full InChI is InChI=1S/C25H40O5/c1-6-7-15-25(4,5)16-11-13-20-18(2)17-22(27)21(20)12-9-8-10-14-23(24(28)29)30-19(3)26/h8-9,11,13,18,20-21,23H,6-7,10,12,14-17H2,1-5H3,(H,28,29)/t18-,20-,21-,23-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 420.59 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 56610729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).