(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol

C23H44O8 — CID 54455908

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC=COCC(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-16-18(25)17-30-23-22(28)21(27)20(26)19(15-24)31-23/h13-14,18-28H,2-12,15-17H2,1H3/t18?,19-,20+,21+,22-,23-/m1/s1
InChIKeyWYEGSKNJRIYCDD-SJCYFTRFSA-N
MW448.60 g/mol
LogP2.01
Rot. Bonds18

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol (PubChem CID 54455908) has the molecular formula C23H44O8 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol
PubChem CID54455908
Molecular FormulaC23H44O8
Molecular Weight448.60 g/mol
Exact Mass448.30
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC=COCC(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-16-18(25)17-30-23-22(28)21(27)20(26)19(15-24)31-23/h13-14,18-28H,2-12,15-17H2,1H3/t18?,19-,20+,21+,22-,23-/m1/s1
InChIKeyWYEGSKNJRIYCDD-SJCYFTRFSA-N
XLogP2.01
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol
CID 67749011
[(2S)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 53483073
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67749045
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]azanium
CID 53262390
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 10259020
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 90335633
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadec-9-enoate
CID 123295153
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-non-2-enoxy]oxane-3,4,5-triol
CID 101197707

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol (CID 54455908) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol is CCCCCCCCCCCCC=COCC(O)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,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol?
The InChIKey is WYEGSKNJRIYCDD-SJCYFTRFSA-N. The full InChI is InChI=1S/C23H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-16-18(25)17-30-23-22(28)21(27)20(26)19(15-24)31-23/h13-14,18-28H,2-12,15-17H2,1H3/t18?,19-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol has a molecular weight of 448.60 g/mol, XLogP of 2.01, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-3-tetradec-1-enoxypropoxy)oxane-3,4,5-triol is sourced from PubChem (CID 54455908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).