1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate

C19H36O9S — CID 90276113

IUPAC1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OCCOC
InChIInChI=1S/C19H36O9S/c1-6-19(4,17(24)27-8-7-26-5)13-18(2,3)16(23)28-10-15(22)12-29(25)11-14(21)9-20/h14-15,20-22H,6-13H2,1-5H3
InChIKeyHQXRFPAOJBPKCX-UHFFFAOYSA-N
MW440.56 g/mol
LogP0.01
Rot. Bonds15

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

1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 90276113) has the molecular formula C19H36O9S and a molecular weight of 440.56 g/mol. Its IUPAC name is 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID90276113
Molecular FormulaC19H36O9S
Molecular Weight440.56 g/mol
Exact Mass440.21
IUPAC Name1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OCCOC
InChIInChI=1S/C19H36O9S/c1-6-19(4,17(24)27-8-7-26-5)13-18(2,3)16(23)28-10-15(22)12-29(25)11-14(21)9-20/h14-15,20-22H,6-13H2,1-5H3
InChIKeyHQXRFPAOJBPKCX-UHFFFAOYSA-N
XLogP0.01
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 90276113) is 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OCCOC.
What is the InChIKey of 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is HQXRFPAOJBPKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O9S/c1-6-19(4,17(24)27-8-7-26-5)13-18(2,3)16(23)28-10-15(22)12-29(25)11-14(21)9-20/h14-15,20-22H,6-13H2,1-5H3.
What are the key properties of 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 440.56 g/mol, XLogP of 0.01, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 90276113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).