(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid

C20H26O3S — CID 70435075

IUPAC(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1CSC[C@H]1/C=C/C(O)c1ccccc1
InChIInChI=1S/C20H26O3S/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,3-6,8-9,12-13,17-19,21H,2,7,10-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18+,19?/m0/s1
InChIKeyIRUFTDRHYDZCEO-SFMMZZAYSA-N
MW346.49 g/mol
LogP4.46
Rot. Bonds9

About (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid (PubChem CID 70435075) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
PubChem CID70435075
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1CSC[C@H]1/C=C/C(O)c1ccccc1
InChIInChI=1S/C20H26O3S/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,3-6,8-9,12-13,17-19,21H,2,7,10-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18+,19?/m0/s1
InChIKeyIRUFTDRHYDZCEO-SFMMZZAYSA-N
XLogP4.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-[(E)-3-hydroxy-3-phenylprop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88680042
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(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-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid (CID 70435075) is (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1CSC[C@H]1/C=C/C(O)c1ccccc1.
What is the InChIKey of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
The InChIKey is IRUFTDRHYDZCEO-SFMMZZAYSA-N. The full InChI is InChI=1S/C20H26O3S/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,3-6,8-9,12-13,17-19,21H,2,7,10-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18+,19?/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid has a molecular weight of 346.49 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70435075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).