7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid

C33H44O8 — CID 88643364

IUPAC7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESCc1ccc(OCC(/C=C/[C@H]2C(OC3CCCCO3)CC(=O)[C@@H]2CC=C=CCCC(=O)O)OC2CCCCO2)cc1
InChIInChI=1S/C33H44O8/c1-24-14-16-25(17-15-24)39-23-26(40-32-12-6-8-20-37-32)18-19-28-27(10-4-2-3-5-11-31(35)36)29(34)22-30(28)41-33-13-7-9-21-38-33/h3-4,14-19,26-28,30,32-33H,5-13,20-23H2,1H3,(H,35,36)/b19-18+/t2?,26?,27-,28-,30?,32?,33?/m1/s1
InChIKeyFEALHCFUOGFFHL-KEIKCMLWSA-N
MW568.71 g/mol
LogP5.93
Rot. Bonds14

About 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid

7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid (PubChem CID 88643364) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
PubChem CID88643364
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESCc1ccc(OCC(/C=C/[C@H]2C(OC3CCCCO3)CC(=O)[C@@H]2CC=C=CCCC(=O)O)OC2CCCCO2)cc1
InChIInChI=1S/C33H44O8/c1-24-14-16-25(17-15-24)39-23-26(40-32-12-6-8-20-37-32)18-19-28-27(10-4-2-3-5-11-31(35)36)29(34)22-30(28)41-33-13-7-9-21-38-33/h3-4,14-19,26-28,30,32-33H,5-13,20-23H2,1H3,(H,35,36)/b19-18+/t2?,26?,27-,28-,30?,32?,33?/m1/s1
InChIKeyFEALHCFUOGFFHL-KEIKCMLWSA-N
XLogP5.93
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid (CID 88643364) is 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid is Cc1ccc(OCC(/C=C/[C@H]2C(OC3CCCCO3)CC(=O)[C@@H]2CC=C=CCCC(=O)O)OC2CCCCO2)cc1.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The InChIKey is FEALHCFUOGFFHL-KEIKCMLWSA-N. The full InChI is InChI=1S/C33H44O8/c1-24-14-16-25(17-15-24)39-23-26(40-32-12-6-8-20-37-32)18-19-28-27(10-4-2-3-5-11-31(35)36)29(34)22-30(28)41-33-13-7-9-21-38-33/h3-4,14-19,26-28,30,32-33H,5-13,20-23H2,1H3,(H,35,36)/b19-18+/t2?,26?,27-,28-,30?,32?,33?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid has a molecular weight of 568.71 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid is sourced from PubChem (CID 88643364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).