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

C21H42O9 — CID 67749729

IUPAC(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCCCCCCCCCOCCOCC(O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C21H42O9/c1-2-3-4-5-6-7-8-9-10-27-11-12-28-14-16(23)15-29-20-19(25)18(24)17(13-22)30-21(20)26/h16-26H,2-15H2,1H3/t16?,17-,18+,19+,20-,21-/m1/s1
InChIKeyGHFRYKHPOOGVDH-QDHPPPJYSA-N
MW438.56 g/mol
LogP0.34
Rot. Bonds18

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

(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 67749729) has the molecular formula C21H42O9 and a molecular weight of 438.56 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID67749729
Molecular FormulaC21H42O9
Molecular Weight438.56 g/mol
Exact Mass438.28
IUPAC Name(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCCCCCCCCCOCCOCC(O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C21H42O9/c1-2-3-4-5-6-7-8-9-10-27-11-12-28-14-16(23)15-29-20-19(25)18(24)17(13-22)30-21(20)26/h16-26H,2-15H2,1H3/t16?,17-,18+,19+,20-,21-/m1/s1
InChIKeyGHFRYKHPOOGVDH-QDHPPPJYSA-N
XLogP0.34
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67748981
(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
CID 162889539
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-(2-hydroxydodecoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101424207
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
CID 57004280
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxypropoxy)oxane-2,4,5-triol
CID 146628954
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 67749729) is (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol is CCCCCCCCCCOCCOCC(O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is GHFRYKHPOOGVDH-QDHPPPJYSA-N. The full InChI is InChI=1S/C21H42O9/c1-2-3-4-5-6-7-8-9-10-27-11-12-28-14-16(23)15-29-20-19(25)18(24)17(13-22)30-21(20)26/h16-26H,2-15H2,1H3/t16?,17-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 438.56 g/mol, XLogP of 0.34, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 67749729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).