(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol

C29H58O5 — CID 172641905

IUPAC(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CO[C@@H]1OC[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C29H58O5/c1-3-5-7-9-11-13-14-16-18-20-22-25(21-19-17-15-12-10-8-6-4-2)23-33-29-28(32)27(31)26(30)24-34-29/h25-32H,3-24H2,1-2H3/t25?,26-,27-,28?,29-/m1/s1
InChIKeyLZQWIPYOLDJKPK-NEQDANBTSA-N
MW486.78 g/mol
LogP6.90
Rot. Bonds23

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

(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol (PubChem CID 172641905) has the molecular formula C29H58O5 and a molecular weight of 486.78 g/mol. Its IUPAC name is (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
PubChem CID172641905
Molecular FormulaC29H58O5
Molecular Weight486.78 g/mol
Exact Mass486.43
IUPAC Name(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CO[C@@H]1OC[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C29H58O5/c1-3-5-7-9-11-13-14-16-18-20-22-25(21-19-17-15-12-10-8-6-4-2)23-33-29-28(32)27(31)26(30)24-34-29/h25-32H,3-24H2,1-2H3/t25?,26-,27-,28?,29-/m1/s1
InChIKeyLZQWIPYOLDJKPK-NEQDANBTSA-N
XLogP6.90
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 56.90
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)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(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,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol (CID 172641905) is (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol is CCCCCCCCCCCCC(CCCCCCCCCC)CO[C@@H]1OC[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol?
The InChIKey is LZQWIPYOLDJKPK-NEQDANBTSA-N. The full InChI is InChI=1S/C29H58O5/c1-3-5-7-9-11-13-14-16-18-20-22-25(21-19-17-15-12-10-8-6-4-2)23-33-29-28(32)27(31)26(30)24-34-29/h25-32H,3-24H2,1-2H3/t25?,26-,27-,28?,29-/m1/s1.
What are the key properties of (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol?
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol has a molecular weight of 486.78 g/mol, XLogP of 6.90, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 172641905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).