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

C19H36O7S — CID 122691335

IUPAC1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCC(C)C
InChIInChI=1S/C19H36O7S/c1-6-14(17(23)25-9-13(2)3)7-19(4,5)18(24)26-10-16(22)12-27-11-15(21)8-20/h13-16,20-22H,6-12H2,1-5H3
InChIKeyVMASVQHDOVGXSI-UHFFFAOYSA-N
MW408.56 g/mol
LogP1.62
Rot. Bonds14

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

1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 122691335) has the molecular formula C19H36O7S and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID122691335
Molecular FormulaC19H36O7S
Molecular Weight408.56 g/mol
Exact Mass408.22
IUPAC Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCC(C)C
InChIInChI=1S/C19H36O7S/c1-6-14(17(23)25-9-13(2)3)7-19(4,5)18(24)26-10-16(22)12-27-11-15(21)8-20/h13-16,20-22H,6-12H2,1-5H3
InChIKeyVMASVQHDOVGXSI-UHFFFAOYSA-N
XLogP1.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.62
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-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate (CID 122691335) is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCC(C)C.
What is the InChIKey of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is VMASVQHDOVGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O7S/c1-6-14(17(23)25-9-13(2)3)7-19(4,5)18(24)26-10-16(22)12-27-11-15(21)8-20/h13-16,20-22H,6-12H2,1-5H3.
What are the key properties of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate?
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 408.56 g/mol, XLogP of 1.62, 14 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-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 122691335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).