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

C21H42O8 — CID 68636093

IUPAC(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC1(OCC(O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-21(28-15-16(24)13-22)20(27)19(26)18(25)17(14-23)29-21/h16-20,22-27H,2-15H2,1H3/t16?,17-,18-,19+,20-,21?/m1/s1
InChIKeyPFBPAPRJEUIODS-OOFUGKDGSA-N
MW422.56 g/mol
LogP0.84
Rot. Bonds16

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

(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68636093) has the molecular formula C21H42O8 and a molecular weight of 422.56 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68636093
Molecular FormulaC21H42O8
Molecular Weight422.56 g/mol
Exact Mass422.29
IUPAC Name(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC1(OCC(O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-21(28-15-16(24)13-22)20(27)19(26)18(25)17(14-23)29-21/h16-20,22-27H,2-15H2,1H3/t16?,17-,18-,19+,20-,21?/m1/s1
InChIKeyPFBPAPRJEUIODS-OOFUGKDGSA-N
XLogP0.84
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175251711
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol
CID 68636934
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3364670
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
[(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-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol
CID 174899913
1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one
CID 158868203

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68636093) is (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCC1(OCC(O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PFBPAPRJEUIODS-OOFUGKDGSA-N. The full InChI is InChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-21(28-15-16(24)13-22)20(27)19(26)18(25)17(14-23)29-21/h16-20,22-27H,2-15H2,1H3/t16?,17-,18-,19+,20-,21?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.56 g/mol, XLogP of 0.84, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68636093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).