7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C23H30F2O5 — CID 154531014

IUPAC7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1[C@@H](CCC(O)C#Cc2cccc(F)c2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H30F2O5/c24-19-8-5-6-15(23(19)25)10-11-16(26)12-13-18-17(20(27)14-21(18)28)7-3-1-2-4-9-22(29)30/h5-6,8,16-18,20-21,26-28H,1-4,7,9,12-14H2,(H,29,30)/t16?,17?,18-,20+,21-/m1/s1
InChIKeyYGJUBZDNZVTIMO-LBPCWZNXSA-N
MW424.48 g/mol
LogP3.24
Rot. Bonds10

About 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 154531014) has the molecular formula C23H30F2O5 and a molecular weight of 424.48 g/mol. Its IUPAC name is 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID154531014
Molecular FormulaC23H30F2O5
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1[C@@H](CCC(O)C#Cc2cccc(F)c2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H30F2O5/c24-19-8-5-6-15(23(19)25)10-11-16(26)12-13-18-17(20(27)14-21(18)28)7-3-1-2-4-9-22(29)30/h5-6,8,16-18,20-21,26-28H,1-4,7,9,12-14H2,(H,29,30)/t16?,17?,18-,20+,21-/m1/s1
InChIKeyYGJUBZDNZVTIMO-LBPCWZNXSA-N
XLogP3.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 91516853
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
CID 121289653
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,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59734613
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
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)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
CID 70954434
7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 142015667
7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 22811918

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 154531014) is 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCCC1[C@@H](CCC(O)C#Cc2cccc(F)c2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is YGJUBZDNZVTIMO-LBPCWZNXSA-N. The full InChI is InChI=1S/C23H30F2O5/c24-19-8-5-6-15(23(19)25)10-11-16(26)12-13-18-17(20(27)14-21(18)28)7-3-1-2-4-9-22(29)30/h5-6,8,16-18,20-21,26-28H,1-4,7,9,12-14H2,(H,29,30)/t16?,17?,18-,20+,21-/m1/s1.
What are the key properties of 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 154531014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).