7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C24H32F2O5 — CID 59734613

IUPAC7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)C=C=Cc2ccc(F)cc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H32F2O5/c25-17-11-10-16(21(26)14-17)6-5-7-18(27)12-13-20-19(22(28)15-23(20)29)8-3-1-2-4-9-24(30)31/h6-7,10-11,14,18-20,22-23,27-29H,1-4,8-9,12-13,15H2,(H,30,31)/t5?,18?,19-,20-,22+,23-/m1/s1
InChIKeyKIQKYMUIOBXNQT-BOYCAEHKSA-N
MW438.51 g/mol
LogP4.06
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 59734613) has the molecular formula C24H32F2O5 and a molecular weight of 438.51 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID59734613
Molecular FormulaC24H32F2O5
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)C=C=Cc2ccc(F)cc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H32F2O5/c25-17-11-10-16(21(26)14-17)6-5-7-18(27)12-13-20-19(22(28)15-23(20)29)8-3-1-2-4-9-24(30)31/h6-7,10-11,14,18-20,22-23,27-29H,1-4,8-9,12-13,15H2,(H,30,31)/t5?,18?,19-,20-,22+,23-/m1/s1
InChIKeyKIQKYMUIOBXNQT-BOYCAEHKSA-N
XLogP4.06
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 126625980
7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
CID 91269915
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
7-[(1R,2R,3R,5S)-2-[5-(2-fluorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]-N-hydroxyheptanamide
CID 91310930
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
CID 70954434
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 59734613) is 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)C=C=Cc2ccc(F)cc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is KIQKYMUIOBXNQT-BOYCAEHKSA-N. The full InChI is InChI=1S/C24H32F2O5/c25-17-11-10-16(21(26)14-17)6-5-7-18(27)12-13-20-19(22(28)15-23(20)29)8-3-1-2-4-9-24(30)31/h6-7,10-11,14,18-20,22-23,27-29H,1-4,8-9,12-13,15H2,(H,30,31)/t5?,18?,19-,20-,22+,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 438.51 g/mol, XLogP of 4.06, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 59734613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).