(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol

C33H66O5 — CID 171369914

IUPAC(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H66O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-29(25-23-21-19-17-14-12-10-8-6-4-2)27-37-33-32(36)31(35)30(34)28-38-33/h29-36H,3-28H2,1-2H3/t29?,30-,31+,32-,33-/m1/s1
InChIKeyGIBJEWCNQVHGAC-JSDVJCTHSA-N
MW542.89 g/mol
LogP8.46
Rot. Bonds27

About (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol

(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol (PubChem CID 171369914) has the molecular formula C33H66O5 and a molecular weight of 542.89 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
PubChem CID171369914
Molecular FormulaC33H66O5
Molecular Weight542.89 g/mol
Exact Mass542.49
IUPAC Name(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H66O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-29(25-23-21-19-17-14-12-10-8-6-4-2)27-37-33-32(36)31(35)30(34)28-38-33/h29-36H,3-28H2,1-2H3/t29?,30-,31+,32-,33-/m1/s1
InChIKeyGIBJEWCNQVHGAC-JSDVJCTHSA-N
XLogP8.46
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 58.46
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,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol
CID 102453424
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 10009363
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 56987670
(3R,4R,5R)-2-(2-hexyldodecoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67082078
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol
CID 126503400
(2R,3R,4S,5S)-2-propoxyoxane-3,4,5-triol
CID 130756919
N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide
CID 132550715
(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
2-ethoxyoxane-3,4,5-triol
CID 22495206

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol (CID 171369914) is (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol?
The InChIKey is GIBJEWCNQVHGAC-JSDVJCTHSA-N. The full InChI is InChI=1S/C33H66O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-29(25-23-21-19-17-14-12-10-8-6-4-2)27-37-33-32(36)31(35)30(34)28-38-33/h29-36H,3-28H2,1-2H3/t29?,30-,31+,32-,33-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol has a molecular weight of 542.89 g/mol, XLogP of 8.46, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 171369914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).