4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid

C26H44O7 — CID 88764871

IUPAC4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid
SMILESCCCCC(C)(C)[C@H](O)CC[C@@H]1[C@@H](CCC/C=C/C=C/OC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C26H44O7/c1-4-5-16-26(2,3)23(29)13-12-20-19(21(27)18-22(20)28)11-9-7-6-8-10-17-33-25(32)15-14-24(30)31/h6,8,10,17,19-23,27-29H,4-5,7,9,11-16,18H2,1-3H3,(H,30,31)/b8-6+,17-10+/t19-,20-,21+,22-,23-/m1/s1
InChIKeyWFQHONNCXHESDH-JDPUGFRFSA-N
MW468.63 g/mol
LogP4.35
Rot. Bonds16

About 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid

4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid (PubChem CID 88764871) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid
PubChem CID88764871
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid
SMILESCCCCC(C)(C)[C@H](O)CC[C@@H]1[C@@H](CCC/C=C/C=C/OC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C26H44O7/c1-4-5-16-26(2,3)23(29)13-12-20-19(21(27)18-22(20)28)11-9-7-6-8-10-17-33-25(32)15-14-24(30)31/h6,8,10,17,19-23,27-29H,4-5,7,9,11-16,18H2,1-3H3,(H,30,31)/b8-6+,17-10+/t19-,20-,21+,22-,23-/m1/s1
InChIKeyWFQHONNCXHESDH-JDPUGFRFSA-N
XLogP4.35
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate
CID 88765517
4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57061864
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
CID 67635662
3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
CID 57295914
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
CID 90717045
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid (CID 88764871) is 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid is CCCCC(C)(C)[C@H](O)CC[C@@H]1[C@@H](CCC/C=C/C=C/OC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid?
The InChIKey is WFQHONNCXHESDH-JDPUGFRFSA-N. The full InChI is InChI=1S/C26H44O7/c1-4-5-16-26(2,3)23(29)13-12-20-19(21(27)18-22(20)28)11-9-7-6-8-10-17-33-25(32)15-14-24(30)31/h6,8,10,17,19-23,27-29H,4-5,7,9,11-16,18H2,1-3H3,(H,30,31)/b8-6+,17-10+/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid?
4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid has a molecular weight of 468.63 g/mol, XLogP of 4.35, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid is sourced from PubChem (CID 88764871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).