S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate

C20H36O14S — CID 91575226

IUPACS-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)[C@]1(O)[C@@H](O)CO[C@H](CO)[C@@H]1O
InChIInChI=1S/C20H36O14S/c1-11(23)35-7-6-31-3-2-30-4-5-32-18-20(29,17(27)15(25)12(8-21)34-18)19(28)14(24)10-33-13(9-22)16(19)26/h12-18,21-22,24-29H,2-10H2,1H3/t12-,13-,14+,15+,16+,17+,18+,19+,20-/m1/s1
InChIKeyQVAUYINSTGYXMR-XDZORCOVSA-N
MW532.56 g/mol
LogP-4.67
Rot. Bonds13

About S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate

S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate (PubChem CID 91575226) has the molecular formula C20H36O14S and a molecular weight of 532.56 g/mol. Its IUPAC name is S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate
PubChem CID91575226
Molecular FormulaC20H36O14S
Molecular Weight532.56 g/mol
Exact Mass532.18
IUPAC NameS-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)[C@]1(O)[C@@H](O)CO[C@H](CO)[C@@H]1O
InChIInChI=1S/C20H36O14S/c1-11(23)35-7-6-31-3-2-30-4-5-32-18-20(29,17(27)15(25)12(8-21)34-18)19(28)14(24)10-33-13(9-22)16(19)26/h12-18,21-22,24-29H,2-10H2,1H3/t12-,13-,14+,15+,16+,17+,18+,19+,20-/m1/s1
InChIKeyQVAUYINSTGYXMR-XDZORCOVSA-N
XLogP-4.67
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 5-4.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate (CID 91575226) is S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate is CC(=O)SCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)[C@]1(O)[C@@H](O)CO[C@H](CO)[C@@H]1O.
What is the InChIKey of S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate?
The InChIKey is QVAUYINSTGYXMR-XDZORCOVSA-N. The full InChI is InChI=1S/C20H36O14S/c1-11(23)35-7-6-31-3-2-30-4-5-32-18-20(29,17(27)15(25)12(8-21)34-18)19(28)14(24)10-33-13(9-22)16(19)26/h12-18,21-22,24-29H,2-10H2,1H3/t12-,13-,14+,15+,16+,17+,18+,19+,20-/m1/s1.
What are the key properties of S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate?
S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate has a molecular weight of 532.56 g/mol, XLogP of -4.67, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 91575226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).