7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C24H33FO6 — CID 126625980

IUPAC7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=Cc1cccc(/C=C/C(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1F
InChIInChI=1S/C24H33FO6/c25-24-16(6-5-7-17(24)15-26)10-11-18(27)12-13-20-19(21(28)14-22(20)29)8-3-1-2-4-9-23(30)31/h5-7,10-11,15,18-22,27-29H,1-4,8-9,12-14H2,(H,30,31)/b11-10+/t18?,19-,20-,21+,22-/m1/s1
InChIKeyWNVCPSZACCCJOC-IKSBHOJWSA-N
MW436.52 g/mol
LogP3.58
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 126625980) has the molecular formula C24H33FO6 and a molecular weight of 436.52 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID126625980
Molecular FormulaC24H33FO6
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=Cc1cccc(/C=C/C(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1F
InChIInChI=1S/C24H33FO6/c25-24-16(6-5-7-17(24)15-26)10-11-18(27)12-13-20-19(21(28)14-22(20)29)8-3-1-2-4-9-23(30)31/h5-7,10-11,15,18-22,27-29H,1-4,8-9,12-14H2,(H,30,31)/b11-10+/t18?,19-,20-,21+,22-/m1/s1
InChIKeyWNVCPSZACCCJOC-IKSBHOJWSA-N
XLogP3.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-2-[5-(2-fluorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]-N-hydroxyheptanamide
CID 91310930
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59734613
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(1S,3R)-2-[5-(4-fluorophenyl)-3-hydroxypent-4-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 173478566
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 142015667
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 126625980) is 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=Cc1cccc(/C=C/C(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1F.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is WNVCPSZACCCJOC-IKSBHOJWSA-N. The full InChI is InChI=1S/C24H33FO6/c25-24-16(6-5-7-17(24)15-26)10-11-18(27)12-13-20-19(21(28)14-22(20)29)8-3-1-2-4-9-23(30)31/h5-7,10-11,15,18-22,27-29H,1-4,8-9,12-14H2,(H,30,31)/b11-10+/t18?,19-,20-,21+,22-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 436.52 g/mol, XLogP of 3.58, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 126625980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).