7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid

C22H32O6S — CID 70624525

IUPAC7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(/C=C/C(O)CCc2ccccc2)C(O)CS1(=O)=O
InChIInChI=1S/C22H32O6S/c23-18(13-12-17-8-4-3-5-9-17)14-15-19-20(24)16-29(27,28)21(19)10-6-1-2-7-11-22(25)26/h3-5,8-9,14-15,18-21,23-24H,1-2,6-7,10-13,16H2,(H,25,26)/b15-14+
InChIKeyBFGSEKWSPLHGOC-CCEZHUSRSA-N
MW424.56 g/mol
LogP2.74
Rot. Bonds12

About 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid

7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid (PubChem CID 70624525) has the molecular formula C22H32O6S and a molecular weight of 424.56 g/mol. Its IUPAC name is 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid
PubChem CID70624525
Molecular FormulaC22H32O6S
Molecular Weight424.56 g/mol
Exact Mass424.19
IUPAC Name7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(/C=C/C(O)CCc2ccccc2)C(O)CS1(=O)=O
InChIInChI=1S/C22H32O6S/c23-18(13-12-17-8-4-3-5-9-17)14-15-19-20(24)16-29(27,28)21(19)10-6-1-2-7-11-22(25)26/h3-5,8-9,14-15,18-21,23-24H,1-2,6-7,10-13,16H2,(H,25,26)/b15-14+
InChIKeyBFGSEKWSPLHGOC-CCEZHUSRSA-N
XLogP2.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
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 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic 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

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-1,1-dioxothiolan-2-yl]heptanoate
CID 70624217
(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
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-2-enoic acid
CID 68921602
7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
CID 11661261
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
CID 18395383
trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
CID 90305551
(Z)-3,3,4,4-tetradeuterio-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 54768823

Frequently Asked Questions

What is the IUPAC name of 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid?
The IUPAC name of 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid (CID 70624525) is 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid?
The canonical SMILES for 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid is O=C(O)CCCCCCC1C(/C=C/C(O)CCc2ccccc2)C(O)CS1(=O)=O.
What is the InChIKey of 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid?
The InChIKey is BFGSEKWSPLHGOC-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H32O6S/c23-18(13-12-17-8-4-3-5-9-17)14-15-19-20(24)16-29(27,28)21(19)10-6-1-2-7-11-22(25)26/h3-5,8-9,14-15,18-21,23-24H,1-2,6-7,10-13,16H2,(H,25,26)/b15-14+.
What are the key properties of 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid?
7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid has a molecular weight of 424.56 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid is sourced from PubChem (CID 70624525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).