(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H38O11 — CID 56842686

IUPAC(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC(CC)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O11/c1-3-5-6-10(4-2)8-28-19-18(27)16(25)14(23)12(31-19)9-29-20-17(26)15(24)13(22)11(7-21)30-20/h10-27H,3-9H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyUPMVYAXBQKKDBJ-RVVQGUTQSA-N
MW454.51 g/mol
LogP-2.16
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56842686) has the molecular formula C20H38O11 and a molecular weight of 454.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56842686
Molecular FormulaC20H38O11
Molecular Weight454.51 g/mol
Exact Mass454.24
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC(CC)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O11/c1-3-5-6-10(4-2)8-28-19-18(27)16(25)14(23)12(31-19)9-29-20-17(26)15(24)13(22)11(7-21)30-20/h10-27H,3-9H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyUPMVYAXBQKKDBJ-RVVQGUTQSA-N
XLogP-2.16
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.51
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56842686) is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCC(CC)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UPMVYAXBQKKDBJ-RVVQGUTQSA-N. The full InChI is InChI=1S/C20H38O11/c1-3-5-6-10(4-2)8-28-19-18(27)16(25)14(23)12(31-19)9-29-20-17(26)15(24)13(22)11(7-21)30-20/h10-27H,3-9H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.51 g/mol, XLogP of -2.16, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56842686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).