(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol

C22H44O6 — CID 22879298

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
SMILESCCCCCCCCOC1(CCCCCCCC)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H44O6/c1-3-5-7-9-11-13-15-22(27-16-14-12-10-8-6-4-2)21(26)20(25)19(24)18(17-23)28-22/h18-21,23-26H,3-17H2,1-2H3/t18-,19+,20+,21-,22?/m1/s1
InChIKeyZYQIBFOZPFEFMV-LKIPPVDESA-N
MW404.59 g/mol
LogP3.28
Rot. Bonds16

About (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol

(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol (PubChem CID 22879298) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
PubChem CID22879298
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
SMILESCCCCCCCCOC1(CCCCCCCC)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H44O6/c1-3-5-7-9-11-13-15-22(27-16-14-12-10-8-6-4-2)21(26)20(25)19(24)18(17-23)28-22/h18-21,23-26H,3-17H2,1-2H3/t18-,19+,20+,21-,22?/m1/s1
InChIKeyZYQIBFOZPFEFMV-LKIPPVDESA-N
XLogP3.28
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68636093
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175251711
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
CID 68573725
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075
[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
CID 123268661
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol
CID 175206845
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;1-octoxyoctane
CID 67878139

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol (CID 22879298) is (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol is CCCCCCCCOC1(CCCCCCCC)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol?
The InChIKey is ZYQIBFOZPFEFMV-LKIPPVDESA-N. The full InChI is InChI=1S/C22H44O6/c1-3-5-7-9-11-13-15-22(27-16-14-12-10-8-6-4-2)21(26)20(25)19(24)18(17-23)28-22/h18-21,23-26H,3-17H2,1-2H3/t18-,19+,20+,21-,22?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol?
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol has a molecular weight of 404.59 g/mol, XLogP of 3.28, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol is sourced from PubChem (CID 22879298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).