7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid

C19H32O6S — CID 70624770

IUPAC7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESCCCCCC(O)C#CC1C(O)CS(=O)(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C19H32O6S/c1-2-3-6-9-15(20)12-13-16-17(21)14-26(24,25)18(16)10-7-4-5-8-11-19(22)23/h15-18,20-21H,2-11,14H2,1H3,(H,22,23)
InChIKeyCWNFYBMAZXIKIQ-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.13
Rot. Bonds11

About 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid

7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid (PubChem CID 70624770) has the molecular formula C19H32O6S and a molecular weight of 388.53 g/mol. Its IUPAC name is 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
PubChem CID70624770
Molecular FormulaC19H32O6S
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC Name7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESCCCCCC(O)C#CC1C(O)CS(=O)(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C19H32O6S/c1-2-3-6-9-15(20)12-13-16-17(21)14-26(24,25)18(16)10-7-4-5-8-11-19(22)23/h15-18,20-21H,2-11,14H2,1H3,(H,22,23)
InChIKeyCWNFYBMAZXIKIQ-UHFFFAOYSA-N
XLogP2.13
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-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

Frequently Asked Questions

What is the IUPAC name of 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The IUPAC name of 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid (CID 70624770) is 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The canonical SMILES for 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid is CCCCCC(O)C#CC1C(O)CS(=O)(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The InChIKey is CWNFYBMAZXIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6S/c1-2-3-6-9-15(20)12-13-16-17(21)14-26(24,25)18(16)10-7-4-5-8-11-19(22)23/h15-18,20-21H,2-11,14H2,1H3,(H,22,23).
What are the key properties of 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid has a molecular weight of 388.53 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid is sourced from PubChem (CID 70624770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).