7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid

C19H36O6S — CID 70624754

IUPAC7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](CCCCCCCCO)[C@@H](O)CS1(=O)=O
InChIInChI=1S/C19H36O6S/c20-14-10-6-2-1-3-7-11-16-17(21)15-26(24,25)18(16)12-8-4-5-9-13-19(22)23/h16-18,20-21H,1-15H2,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyLPMBKPMDISYKCX-BZSNNMDCSA-N
MW392.56 g/mol
LogP2.91
Rot. Bonds15

About 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid

7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid (PubChem CID 70624754) has the molecular formula C19H36O6S and a molecular weight of 392.56 g/mol. Its IUPAC name is 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
PubChem CID70624754
Molecular FormulaC19H36O6S
Molecular Weight392.56 g/mol
Exact Mass392.22
IUPAC Name7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](CCCCCCCCO)[C@@H](O)CS1(=O)=O
InChIInChI=1S/C19H36O6S/c20-14-10-6-2-1-3-7-11-16-17(21)15-26(24,25)18(16)12-8-4-5-9-13-19(22)23/h16-18,20-21H,1-15H2,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyLPMBKPMDISYKCX-BZSNNMDCSA-N
XLogP2.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The IUPAC name of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid (CID 70624754) is 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@@H](CCCCCCCCO)[C@@H](O)CS1(=O)=O.
What is the InChIKey of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The InChIKey is LPMBKPMDISYKCX-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H36O6S/c20-14-10-6-2-1-3-7-11-16-17(21)15-26(24,25)18(16)12-8-4-5-9-13-19(22)23/h16-18,20-21H,1-15H2,(H,22,23)/t16-,17-,18-/m0/s1.
What are the key properties of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid has a molecular weight of 392.56 g/mol, XLogP of 2.91, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid is sourced from PubChem (CID 70624754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).