(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C23H27FO5 — CID 70615118

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C#Cc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H27FO5/c24-20-9-6-5-7-16(20)11-12-17(25)13-14-19-18(21(26)15-22(19)27)8-3-1-2-4-10-23(28)29/h1,3,5-7,9,13-14,17-19,21-22,25-27H,2,4,8,10,15H2,(H,28,29)/b3-1-,14-13+/t17?,18-,19-,21+,22-/m1/s1
InChIKeySNHFUMQXOHIUOO-FVYUVGRYSA-N
MW402.46 g/mol
LogP2.65
Rot. Bonds8

About (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 70615118) has the molecular formula C23H27FO5 and a molecular weight of 402.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID70615118
Molecular FormulaC23H27FO5
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C#Cc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H27FO5/c24-20-9-6-5-7-16(20)11-12-17(25)13-14-19-18(21(26)15-22(19)27)8-3-1-2-4-10-23(28)29/h1,3,5-7,9,13-14,17-19,21-22,25-27H,2,4,8,10,15H2,(H,28,29)/b3-1-,14-13+/t17?,18-,19-,21+,22-/m1/s1
InChIKeySNHFUMQXOHIUOO-FVYUVGRYSA-N
XLogP2.65
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
7-[(1R,2R,3R,5S)-2-[(3S)-5-(3-fluorothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91206995
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
(Z)-7-[(2R)-2-[(E,3R)-4-(4-chlorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6434263
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 70615118) is (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C#Cc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is SNHFUMQXOHIUOO-FVYUVGRYSA-N. The full InChI is InChI=1S/C23H27FO5/c24-20-9-6-5-7-16(20)11-12-17(25)13-14-19-18(21(26)15-22(19)27)8-3-1-2-4-10-23(28)29/h1,3,5-7,9,13-14,17-19,21-22,25-27H,2,4,8,10,15H2,(H,28,29)/b3-1-,14-13+/t17?,18-,19-,21+,22-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 402.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-en-4-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70615118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).