(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol

C26H52O6 — CID 11856724

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCC(CCCCCCCC)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H52O6/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)20-31-26-25(30)24(29)23(28)22(19-27)32-26/h21-30H,3-20H2,1-2H3/t21?,22-,23+,24+,25-,26+/m1/s1
InChIKeyKSONGBHZHOKBGY-PGDLUIMUSA-N
MW460.70 g/mol
LogP4.70
Rot. Bonds20

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol (PubChem CID 11856724) has the molecular formula C26H52O6 and a molecular weight of 460.70 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
PubChem CID11856724
Molecular FormulaC26H52O6
Molecular Weight460.70 g/mol
Exact Mass460.38
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCC(CCCCCCCC)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H52O6/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)20-31-26-25(30)24(29)23(28)22(19-27)32-26/h21-30H,3-20H2,1-2H3/t21?,22-,23+,24+,25-,26+/m1/s1
InChIKeyKSONGBHZHOKBGY-PGDLUIMUSA-N
XLogP4.70
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67082078
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-hexyldecoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102183323
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-propylpentoxy)oxane-3,4,5-triol
CID 57149142
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(2S,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10837823
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145097816
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810
(2R,3R,4S,5R,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10386520
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol (CID 11856724) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol is CCCCCCCCCCC(CCCCCCCC)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol?
The InChIKey is KSONGBHZHOKBGY-PGDLUIMUSA-N. The full InChI is InChI=1S/C26H52O6/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)20-31-26-25(30)24(29)23(28)22(19-27)32-26/h21-30H,3-20H2,1-2H3/t21?,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol has a molecular weight of 460.70 g/mol, XLogP of 4.70, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 11856724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).