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

C23H44O7S — CID 122691337

IUPAC1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCCCC(CC)COC(=O)C(CC)CC(C)(C)C(=O)OCC(O)CSCC(O)CO
InChIInChI=1S/C23H44O7S/c1-6-9-10-17(7-2)13-29-21(27)18(8-3)11-23(4,5)22(28)30-14-20(26)16-31-15-19(25)12-24/h17-20,24-26H,6-16H2,1-5H3
InChIKeyHMJUMOCTNOAGOV-UHFFFAOYSA-N
MW464.67 g/mol
LogP3.18
Rot. Bonds18

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

1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 122691337) has the molecular formula C23H44O7S and a molecular weight of 464.67 g/mol. Its IUPAC name is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID122691337
Molecular FormulaC23H44O7S
Molecular Weight464.67 g/mol
Exact Mass464.28
IUPAC Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCCCC(CC)COC(=O)C(CC)CC(C)(C)C(=O)OCC(O)CSCC(O)CO
InChIInChI=1S/C23H44O7S/c1-6-9-10-17(7-2)13-29-21(27)18(8-3)11-23(4,5)22(28)30-14-20(26)16-31-15-19(25)12-24/h17-20,24-26H,6-16H2,1-5H3
InChIKeyHMJUMOCTNOAGOV-UHFFFAOYSA-N
XLogP3.18
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-dimethylpentanedioate?
The IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate (CID 122691337) is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate is CCCCC(CC)COC(=O)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-dimethylpentanedioate?
The InChIKey is HMJUMOCTNOAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O7S/c1-6-9-10-17(7-2)13-29-21(27)18(8-3)11-23(4,5)22(28)30-14-20(26)16-31-15-19(25)12-24/h17-20,24-26H,6-16H2,1-5H3.
What are the key properties of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate?
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 464.67 g/mol, XLogP of 3.18, 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-dimethylpentanedioate is sourced from PubChem (CID 122691337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).