(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

C22H42O10 — CID 163480252

IUPAC(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)CC2O)[C@H](O)C1O
InChIInChI=1S/C22H42O10/c1-2-3-4-5-6-7-8-9-10-29-22-19(28)18(27)20(17(13-24)31-22)32-21-15(26)11-14(25)16(12-23)30-21/h14-28H,2-13H2,1H3/t14-,15?,16?,17?,18+,19?,20+,21-,22+/m0/s1
InChIKeyCDXVZEULTOOEAO-JLNXRLNBSA-N
MW466.57 g/mol
LogP-0.20
Rot. Bonds14

About (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 163480252) has the molecular formula C22H42O10 and a molecular weight of 466.57 g/mol. Its IUPAC name is (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID163480252
Molecular FormulaC22H42O10
Molecular Weight466.57 g/mol
Exact Mass466.28
IUPAC Name(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)CC2O)[C@H](O)C1O
InChIInChI=1S/C22H42O10/c1-2-3-4-5-6-7-8-9-10-29-22-19(28)18(27)20(17(13-24)31-22)32-21-15(26)11-14(25)16(12-23)30-21/h14-28H,2-13H2,1H3/t14-,15?,16?,17?,18+,19?,20+,21-,22+/m0/s1
InChIKeyCDXVZEULTOOEAO-JLNXRLNBSA-N
XLogP-0.20
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5S)-2-[(3S,4R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731036
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71598526
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,3R,4R,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046561
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95370473
(2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 118908296
(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159003884
(2R,3R,4R,5S,6R)-2-hexoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 154702612

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (CID 163480252) is (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is CCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)CC2O)[C@H](O)C1O.
What is the InChIKey of (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is CDXVZEULTOOEAO-JLNXRLNBSA-N. The full InChI is InChI=1S/C22H42O10/c1-2-3-4-5-6-7-8-9-10-29-22-19(28)18(27)20(17(13-24)31-22)32-21-15(26)11-14(25)16(12-23)30-21/h14-28H,2-13H2,1H3/t14-,15?,16?,17?,18+,19?,20+,21-,22+/m0/s1.
What are the key properties of (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 466.57 g/mol, XLogP of -0.20, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 163480252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).