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

C26H36O6 — CID 91170649

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCOCc1cccc(CC(O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C26H36O6/c1-2-14-32-18-20-9-7-8-19(15-20)16-21(27)12-13-23-22(24(28)17-25(23)29)10-5-3-4-6-11-26(30)31/h3,5,7-9,12-13,15,21-23,25,27,29H,2,4,6,10-11,14,16-18H2,1H3,(H,30,31)/t21?,22-,23-,25-/m1/s1
InChIKeyJTHIETVNJSGMIB-LEDDBULKSA-N
MW444.57 g/mol
LogP3.84
Rot. Bonds14

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

7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 91170649) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID91170649
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCOCc1cccc(CC(O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C26H36O6/c1-2-14-32-18-20-9-7-8-19(15-20)16-21(27)12-13-23-22(24(28)17-25(23)29)10-5-3-4-6-11-26(30)31/h3,5,7-9,12-13,15,21-23,25,27,29H,2,4,6,10-11,14,16-18H2,1H3,(H,30,31)/t21?,22-,23-,25-/m1/s1
InChIKeyJTHIETVNJSGMIB-LEDDBULKSA-N
XLogP3.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.84
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)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067
(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,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70018196
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-[(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
(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
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 91170649) is 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCOCc1cccc(CC(O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is JTHIETVNJSGMIB-LEDDBULKSA-N. The full InChI is InChI=1S/C26H36O6/c1-2-14-32-18-20-9-7-8-19(15-20)16-21(27)12-13-23-22(24(28)17-25(23)29)10-5-3-4-6-11-26(30)31/h3,5,7-9,12-13,15,21-23,25,27,29H,2,4,6,10-11,14,16-18H2,1H3,(H,30,31)/t21?,22-,23-,25-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 444.57 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91170649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).