5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol

C25H48O4S2 — CID 18752571

IUPAC5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CO)CCCC1CCC(CCCC2CCC(CCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C25H48O4S2/c1-24(2,18-26)16-6-10-22-14-12-20(30(22)28)8-5-9-21-13-15-23(31(21)29)11-7-17-25(3,4)19-27/h20-23,26-27H,5-19H2,1-4H3
InChIKeyCUONVQJQDNHUIQ-UHFFFAOYSA-N
MW476.79 g/mol
LogP5.09
Rot. Bonds14

About 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol

5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol (PubChem CID 18752571) has the molecular formula C25H48O4S2 and a molecular weight of 476.79 g/mol. Its IUPAC name is 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol
PubChem CID18752571
Molecular FormulaC25H48O4S2
Molecular Weight476.79 g/mol
Exact Mass476.30
IUPAC Name5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CO)CCCC1CCC(CCCC2CCC(CCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C25H48O4S2/c1-24(2,18-26)16-6-10-22-14-12-20(30(22)28)8-5-9-21-13-15-23(31(21)29)11-7-17-25(3,4)19-27/h20-23,26-27H,5-19H2,1-4H3
InChIKeyCUONVQJQDNHUIQ-UHFFFAOYSA-N
XLogP5.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol 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 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol?
The IUPAC name of 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol (CID 18752571) is 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol is CC(C)(CO)CCCC1CCC(CCCC2CCC(CCCC(C)(C)CO)S2=O)S1=O.
What is the InChIKey of 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol?
The InChIKey is CUONVQJQDNHUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4S2/c1-24(2,18-26)16-6-10-22-14-12-20(30(22)28)8-5-9-21-13-15-23(31(21)29)11-7-17-25(3,4)19-27/h20-23,26-27H,5-19H2,1-4H3.
What are the key properties of 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol?
5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol has a molecular weight of 476.79 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 18752571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).