(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C22H29FO5S — CID 70901928

IUPAC(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H29FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h1,3,5-6,8-9,11-12,15-17,19-20,24-26H,2,4,7,10,13-14H2,(H,27,28)/b3-1-,12-11+/t15-,16-,17?,19+,20-/m1/s1
InChIKeyRPFJRQBAYCOCPK-SOFOJOMUSA-N
MW424.53 g/mol
LogP3.39
Rot. Bonds11

About (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 70901928) has the molecular formula C22H29FO5S and a molecular weight of 424.53 g/mol. Its IUPAC name is (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID70901928
Molecular FormulaC22H29FO5S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H29FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h1,3,5-6,8-9,11-12,15-17,19-20,24-26H,2,4,7,10,13-14H2,(H,27,28)/b3-1-,12-11+/t15-,16-,17?,19+,20-/m1/s1
InChIKeyRPFJRQBAYCOCPK-SOFOJOMUSA-N
XLogP3.39
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(2R)-2-[(E,3R)-4-(4-chlorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6434263
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
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 159337566
(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
(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
(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22970239
(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
(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,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)-3,5-dihydroxy-2-[(1E)-3-hydroxyocta-1,7-dienyl]cyclopentyl]hept-5-enoic acid
CID 70567436

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is RPFJRQBAYCOCPK-SOFOJOMUSA-N. The full InChI is InChI=1S/C22H29FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h1,3,5-6,8-9,11-12,15-17,19-20,24-26H,2,4,7,10,13-14H2,(H,27,28)/b3-1-,12-11+/t15-,16-,17?,19+,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 424.53 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70901928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).