(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol

C27H54O4 — CID 70482325

IUPAC(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCCCC(C)C1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)27-26(30)25(29)24(28)22-31-27/h23-30H,3-22H2,1-2H3/t23?,24-,25+,26-,27?/m1/s1
InChIKeyMFMZPHVDDUIFHK-RZJJPGHDSA-N
MW442.73 g/mol
LogP6.54
Rot. Bonds20

About (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol

(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol (PubChem CID 70482325) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
PubChem CID70482325
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCCCC(C)C1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)27-26(30)25(29)24(28)22-31-27/h23-30H,3-22H2,1-2H3/t23?,24-,25+,26-,27?/m1/s1
InChIKeyMFMZPHVDDUIFHK-RZJJPGHDSA-N
XLogP6.54
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol
CID 70483177
2-(1-hydroxy-2-octan-2-yloxyethyl)oxolane-3,4-diol
CID 129073600
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137
(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
CID 70483403
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol
CID 70482183
2-(1-hydroxybutyl)oxolane-3,4-diol
CID 123496613
(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol
CID 102453424
octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
CID 173187500
(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
CID 70544677

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol (CID 70482325) is (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCCCC(C)C1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol?
The InChIKey is MFMZPHVDDUIFHK-RZJJPGHDSA-N. The full InChI is InChI=1S/C27H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)27-26(30)25(29)24(28)22-31-27/h23-30H,3-22H2,1-2H3/t23?,24-,25+,26-,27?/m1/s1.
What are the key properties of (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol?
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol has a molecular weight of 442.73 g/mol, XLogP of 6.54, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol is sourced from PubChem (CID 70482325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).