4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid

C24H38O7 — CID 57100557

IUPAC4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C24H38O7/c1-2-3-7-10-18(25)12-13-20-19(21(26)17-22(20)27)11-8-5-4-6-9-16-31-24(30)15-14-23(28)29/h5,8,12-13,18-20,22,25,27H,2-4,6-7,9-11,14-17H2,1H3,(H,28,29)/t18-,19+,20+,22+/m0/s1
InChIKeyNOSBHKNSFFTRGB-GPQLQYNLSA-N
MW438.56 g/mol
LogP3.57
Rot. Bonds16

About 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid

4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid (PubChem CID 57100557) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
PubChem CID57100557
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C24H38O7/c1-2-3-7-10-18(25)12-13-20-19(21(26)17-22(20)27)11-8-5-4-6-9-16-31-24(30)15-14-23(28)29/h5,8,12-13,18-20,22,25,27H,2-4,6-7,9-11,14-17H2,1H3,(H,28,29)/t18-,19+,20+,22+/m0/s1
InChIKeyNOSBHKNSFFTRGB-GPQLQYNLSA-N
XLogP3.57
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
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 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
2,3-dihydroxypropyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394067

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid (CID 57100557) is 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid is CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid?
The InChIKey is NOSBHKNSFFTRGB-GPQLQYNLSA-N. The full InChI is InChI=1S/C24H38O7/c1-2-3-7-10-18(25)12-13-20-19(21(26)17-22(20)27)11-8-5-4-6-9-16-31-24(30)15-14-23(28)29/h5,8,12-13,18-20,22,25,27H,2-4,6-7,9-11,14-17H2,1H3,(H,28,29)/t18-,19+,20+,22+/m0/s1.
What are the key properties of 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid?
4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid has a molecular weight of 438.56 g/mol, XLogP of 3.57, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 57100557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).