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

C18H34O8S — CID 122691354

IUPAC1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCCOC
InChIInChI=1S/C18H34O8S/c1-5-13(16(22)25-7-6-24-4)8-18(2,3)17(23)26-10-15(21)12-27-11-14(20)9-19/h13-15,19-21H,5-12H2,1-4H3
InChIKeyRLRDGMNERSDNFE-UHFFFAOYSA-N
MW410.53 g/mol
LogP0.61
Rot. Bonds15

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

1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 122691354) has the molecular formula C18H34O8S and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID122691354
Molecular FormulaC18H34O8S
Molecular Weight410.53 g/mol
Exact Mass410.20
IUPAC Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCCOC
InChIInChI=1S/C18H34O8S/c1-5-13(16(22)25-7-6-24-4)8-18(2,3)17(23)26-10-15(21)12-27-11-14(20)9-19/h13-15,19-21H,5-12H2,1-4H3
InChIKeyRLRDGMNERSDNFE-UHFFFAOYSA-N
XLogP0.61
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 50.61
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-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate (CID 122691354) is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCCOC.
What is the InChIKey of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is RLRDGMNERSDNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8S/c1-5-13(16(22)25-7-6-24-4)8-18(2,3)17(23)26-10-15(21)12-27-11-14(20)9-19/h13-15,19-21H,5-12H2,1-4H3.
What are the key properties of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate?
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 410.53 g/mol, XLogP of 0.61, 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-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 122691354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).