(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol

C23H46O5 — CID 67082078

IUPAC(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCC(CCCCCC)COC1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C23H46O5/c1-3-5-7-9-10-11-12-14-16-19(15-13-8-6-4-2)18-27-23-22(26)21(25)20(17-24)28-23/h19-26H,3-18H2,1-2H3/t19?,20-,21+,22-,23?/m1/s1
InChIKeyMPEXMKUDRYMFQQ-SSHHQQQNSA-N
MW402.62 g/mol
LogP4.56
Rot. Bonds18

About (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67082078) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67082078
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCC(CCCCCC)COC1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C23H46O5/c1-3-5-7-9-10-11-12-14-16-19(15-13-8-6-4-2)18-27-23-22(26)21(25)20(17-24)28-23/h19-26H,3-18H2,1-2H3/t19?,20-,21+,22-,23?/m1/s1
InChIKeyMPEXMKUDRYMFQQ-SSHHQQQNSA-N
XLogP4.56
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-hexyldecoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102183323
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-propylpentoxy)oxane-3,4,5-triol
CID 57149142
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
(2S,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10837823
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810
(2R,3R,4S,5R,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10386520
(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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol (CID 67082078) is (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCCCCC(CCCCCC)COC1O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MPEXMKUDRYMFQQ-SSHHQQQNSA-N. The full InChI is InChI=1S/C23H46O5/c1-3-5-7-9-10-11-12-14-16-19(15-13-8-6-4-2)18-27-23-22(26)21(25)20(17-24)28-23/h19-26H,3-18H2,1-2H3/t19?,20-,21+,22-,23?/m1/s1.
What are the key properties of (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 402.62 g/mol, XLogP of 4.56, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67082078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).