6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol

C28H58O8S — CID 23120496

IUPAC6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol
SMILESCCCCC(CC)COCC(O)C(CC(O)CO)SC(CC(O)CO)C(O)COCC(CC)CCCC
InChIInChI=1S/C28H58O8S/c1-5-9-11-21(7-3)17-35-19-25(33)27(13-23(31)15-29)37-28(14-24(32)16-30)26(34)20-36-18-22(8-4)12-10-6-2/h21-34H,5-20H2,1-4H3
InChIKeyCJWJMKGEKHMWHI-UHFFFAOYSA-N
MW554.83 g/mol
LogP3.13
Rot. Bonds26

About 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol

6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol (PubChem CID 23120496) has the molecular formula C28H58O8S and a molecular weight of 554.83 g/mol. Its IUPAC name is 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol.

Molecular Properties

Compound Name6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol
PubChem CID23120496
Molecular FormulaC28H58O8S
Molecular Weight554.83 g/mol
Exact Mass554.39
IUPAC Name6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol
SMILESCCCCC(CC)COCC(O)C(CC(O)CO)SC(CC(O)CO)C(O)COCC(CC)CCCC
InChIInChI=1S/C28H58O8S/c1-5-9-11-21(7-3)17-35-19-25(33)27(13-23(31)15-29)37-28(14-24(32)16-30)26(34)20-36-18-22(8-4)12-10-6-2/h21-34H,5-20H2,1-4H3
InChIKeyCJWJMKGEKHMWHI-UHFFFAOYSA-N
XLogP3.13
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.83
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol?
The IUPAC name of 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol (CID 23120496) is 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol.
What is the SMILES notation for 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol?
The canonical SMILES for 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol is CCCCC(CC)COCC(O)C(CC(O)CO)SC(CC(O)CO)C(O)COCC(CC)CCCC.
What is the InChIKey of 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol?
The InChIKey is CJWJMKGEKHMWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O8S/c1-5-9-11-21(7-3)17-35-19-25(33)27(13-23(31)15-29)37-28(14-24(32)16-30)26(34)20-36-18-22(8-4)12-10-6-2/h21-34H,5-20H2,1-4H3.
What are the key properties of 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol?
6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol has a molecular weight of 554.83 g/mol, XLogP of 3.13, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexoxy)-4-[1-(2-ethylhexoxy)-2,5,6-trihydroxyhexan-3-yl]sulfanylhexane-1,2,5-triol is sourced from PubChem (CID 23120496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).