(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H72O11 — CID 54590709

IUPAC(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCCCCCC
InChIInChI=1S/C36H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-44-26-28(38)31(39)33(41)30(45-24-22-20-18-16-14-12-10-8-6-4-2)27-46-36-35(43)34(42)32(40)29(25-37)47-36/h28-43H,3-27H2,1-2H3/t28-,29+,30+,31+,32-,33+,34-,35+,36-/m0/s1
InChIKeyXDYOILSEFMMAAD-FOCLHQIHSA-N
MW680.96 g/mol
LogP4.13
Rot. Bonds32

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54590709) has the molecular formula C36H72O11 and a molecular weight of 680.96 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54590709
Molecular FormulaC36H72O11
Molecular Weight680.96 g/mol
Exact Mass680.51
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCCCCCC
InChIInChI=1S/C36H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-44-26-28(38)31(39)33(41)30(45-24-22-20-18-16-14-12-10-8-6-4-2)27-46-36-35(43)34(42)32(40)29(25-37)47-36/h28-43H,3-27H2,1-2H3/t28-,29+,30+,31+,32-,33+,34-,35+,36-/m0/s1
InChIKeyXDYOILSEFMMAAD-FOCLHQIHSA-N
XLogP4.13
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 54.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol
CID 101102760
(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-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175541894
(2S,3S,4S,5S,6R)-2-(2-hexadecoxy-3-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101378325
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70875683
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(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 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54590709) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCCCCCC.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XDYOILSEFMMAAD-FOCLHQIHSA-N. The full InChI is InChI=1S/C36H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-44-26-28(38)31(39)33(41)30(45-24-22-20-18-16-14-12-10-8-6-4-2)27-46-36-35(43)34(42)32(40)29(25-37)47-36/h28-43H,3-27H2,1-2H3/t28-,29+,30+,31+,32-,33+,34-,35+,36-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 680.96 g/mol, XLogP of 4.13, 32 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54590709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).