1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate

C24H46O7S — CID 90276108

IUPAC1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCC(CC)COC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CSCC(O)CO
InChIInChI=1S/C24H46O7S/c1-7-10-11-18(8-2)13-30-22(29)24(6,9-3)17-23(4,5)21(28)31-14-20(27)16-32-15-19(26)12-25/h18-20,25-27H,7-17H2,1-6H3
InChIKeyYROUHJVNMZUIKM-UHFFFAOYSA-N
MW478.69 g/mol
LogP3.57
Rot. Bonds18

About 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 90276108) has the molecular formula C24H46O7S and a molecular weight of 478.69 g/mol. Its IUPAC name is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID90276108
Molecular FormulaC24H46O7S
Molecular Weight478.69 g/mol
Exact Mass478.30
IUPAC Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCC(CC)COC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CSCC(O)CO
InChIInChI=1S/C24H46O7S/c1-7-10-11-18(8-2)13-30-22(29)24(6,9-3)17-23(4,5)21(28)31-14-20(27)16-32-15-19(26)12-25/h18-20,25-27H,7-17H2,1-6H3
InChIKeyYROUHJVNMZUIKM-UHFFFAOYSA-N
XLogP3.57
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate 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 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 90276108) is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCCCC(CC)COC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CSCC(O)CO.
What is the InChIKey of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is YROUHJVNMZUIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S/c1-7-10-11-18(8-2)13-30-22(29)24(6,9-3)17-23(4,5)21(28)31-14-20(27)16-32-15-19(26)12-25/h18-20,25-27H,7-17H2,1-6H3.
What are the key properties of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 478.69 g/mol, XLogP of 3.57, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 90276108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).