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

C22H30O3S — CID 57320198

IUPAC7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
SMILESCC(c1ccccc1)C(O)C=C[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H30O3S/c1-17(18-9-6-4-7-10-18)21(23)14-13-20-16-26-15-19(20)11-5-2-3-8-12-22(24)25/h2,4-7,9-10,13-14,17,19-21,23H,3,8,11-12,15-16H2,1H3,(H,24,25)/t17?,19-,20+,21?/m0/s1
InChIKeyUTFWIXMOCAGIAT-PXMFUHLKSA-N
MW374.55 g/mol
LogP4.89
Rot. Bonds10

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

7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid (PubChem CID 57320198) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
PubChem CID57320198
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
SMILESCC(c1ccccc1)C(O)C=C[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H30O3S/c1-17(18-9-6-4-7-10-18)21(23)14-13-20-16-26-15-19(20)11-5-2-3-8-12-22(24)25/h2,4-7,9-10,13-14,17,19-21,23H,3,8,11-12,15-16H2,1H3,(H,24,25)/t17?,19-,20+,21?/m0/s1
InChIKeyUTFWIXMOCAGIAT-PXMFUHLKSA-N
XLogP4.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.89
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'}

Analyze 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
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,3S,4R)-3-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-4-enoic acid
CID 177428675
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 90760295

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid (CID 57320198) is 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid is CC(c1ccccc1)C(O)C=C[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid?
The InChIKey is UTFWIXMOCAGIAT-PXMFUHLKSA-N. The full InChI is InChI=1S/C22H30O3S/c1-17(18-9-6-4-7-10-18)21(23)14-13-20-16-26-15-19(20)11-5-2-3-8-12-22(24)25/h2,4-7,9-10,13-14,17,19-21,23H,3,8,11-12,15-16H2,1H3,(H,24,25)/t17?,19-,20+,21?/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid?
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid has a molecular weight of 374.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 57320198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).