5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol

C26H50O4S2 — CID 18752608

IUPAC5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CO)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C26H50O4S2/c1-25(2,19-27)17-7-13-21-9-5-11-23(31(21)29)15-16-24-12-6-10-22(32(24)30)14-8-18-26(3,4)20-28/h21-24,27-28H,5-20H2,1-4H3
InChIKeyPDRGRGRXDVVNNX-UHFFFAOYSA-N
MW490.82 g/mol
LogP5.48
Rot. Bonds13

About 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol

5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol (PubChem CID 18752608) has the molecular formula C26H50O4S2 and a molecular weight of 490.82 g/mol. Its IUPAC name is 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol
PubChem CID18752608
Molecular FormulaC26H50O4S2
Molecular Weight490.82 g/mol
Exact Mass490.32
IUPAC Name5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CO)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C26H50O4S2/c1-25(2,19-27)17-7-13-21-9-5-11-23(31(21)29)15-16-24-12-6-10-22(32(24)30)14-8-18-26(3,4)20-28/h21-24,27-28H,5-20H2,1-4H3
InChIKeyPDRGRGRXDVVNNX-UHFFFAOYSA-N
XLogP5.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol?
The IUPAC name of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol (CID 18752608) is 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol is CC(C)(CO)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)CO)S2=O)S1=O.
What is the InChIKey of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol?
The InChIKey is PDRGRGRXDVVNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S2/c1-25(2,19-27)17-7-13-21-9-5-11-23(31(21)29)15-16-24-12-6-10-22(32(24)30)14-8-18-26(3,4)20-28/h21-24,27-28H,5-20H2,1-4H3.
What are the key properties of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol?
5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol has a molecular weight of 490.82 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 18752608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).