7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C25H34O6 — CID 90926067

IUPAC7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCOCc1cccc(CC(O)C=C[C@H]2C(O)CC(=O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C25H34O6/c1-2-31-17-19-9-7-8-18(14-19)15-20(26)12-13-22-21(23(27)16-24(22)28)10-5-3-4-6-11-25(29)30/h3,5,7-9,12-14,20-22,24,26,28H,2,4,6,10-11,15-17H2,1H3,(H,29,30)/t20?,21-,22-,24?/m1/s1
InChIKeyQCQFUBJMYZHZAC-VCUAKTQDSA-N
MW430.54 g/mol
LogP3.45
Rot. Bonds13

About 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 90926067) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID90926067
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCOCc1cccc(CC(O)C=C[C@H]2C(O)CC(=O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C25H34O6/c1-2-31-17-19-9-7-8-18(14-19)15-20(26)12-13-22-21(23(27)16-24(22)28)10-5-3-4-6-11-25(29)30/h3,5,7-9,12-14,20-22,24,26,28H,2,4,6,10-11,15-17H2,1H3,(H,29,30)/t20?,21-,22-,24?/m1/s1
InChIKeyQCQFUBJMYZHZAC-VCUAKTQDSA-N
XLogP3.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91170649
(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one
CID 59075799
(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70018196
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91006256
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
7-[2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 78074189
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(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
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 90926067) is 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CCOCc1cccc(CC(O)C=C[C@H]2C(O)CC(=O)[C@@H]2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is QCQFUBJMYZHZAC-VCUAKTQDSA-N. The full InChI is InChI=1S/C25H34O6/c1-2-31-17-19-9-7-8-18(14-19)15-20(26)12-13-22-21(23(27)16-24(22)28)10-5-3-4-6-11-25(29)30/h3,5,7-9,12-14,20-22,24,26,28H,2,4,6,10-11,15-17H2,1H3,(H,29,30)/t20?,21-,22-,24?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 430.54 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90926067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).