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

C19H36O6S — CID 70624755

IUPAC7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESCCCCCC(O)CCC1C(O)CS(=O)(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C19H36O6S/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,2-14H2,1H3,(H,22,23)
InChIKeyLCTQZAYJRGKMQN-UHFFFAOYSA-N
MW392.56 g/mol
LogP2.91
Rot. Bonds14

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

7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid (PubChem CID 70624755) has the molecular formula C19H36O6S and a molecular weight of 392.56 g/mol. Its IUPAC name is 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
PubChem CID70624755
Molecular FormulaC19H36O6S
Molecular Weight392.56 g/mol
Exact Mass392.22
IUPAC Name7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESCCCCCC(O)CCC1C(O)CS(=O)(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C19H36O6S/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,2-14H2,1H3,(H,22,23)
InChIKeyLCTQZAYJRGKMQN-UHFFFAOYSA-N
XLogP2.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The IUPAC name of 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid (CID 70624755) is 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The canonical SMILES for 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid is CCCCCC(O)CCC1C(O)CS(=O)(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The InChIKey is LCTQZAYJRGKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6S/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,2-14H2,1H3,(H,22,23).
What are the key properties of 7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid has a molecular weight of 392.56 g/mol, XLogP of 2.91, 14 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-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid is sourced from PubChem (CID 70624755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).