[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate

C20H38O8 — CID 130296995

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate
SMILESCCCCCCCCCCCCCC(=O)OO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)27-28-20-19(25)18(24)17(23)15(14-21)26-20/h15,17-21,23-25H,2-14H2,1H3/t15-,17+,18+,19-,20-/m1/s1
InChIKeyYBVZNVMIQKJXOK-DABHTEOTSA-N
MW406.52 g/mol
LogP1.96
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate (PubChem CID 130296995) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate
PubChem CID130296995
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate
SMILESCCCCCCCCCCCCCC(=O)OO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)27-28-20-19(25)18(24)17(23)15(14-21)26-20/h15,17-21,23-25H,2-14H2,1H3/t15-,17+,18+,19-,20-/m1/s1
InChIKeyYBVZNVMIQKJXOK-DABHTEOTSA-N
XLogP1.96
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87470475
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate (CID 130296995) is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate is CCCCCCCCCCCCCC(=O)OO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate?
The InChIKey is YBVZNVMIQKJXOK-DABHTEOTSA-N. The full InChI is InChI=1S/C20H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)27-28-20-19(25)18(24)17(23)15(14-21)26-20/h15,17-21,23-25H,2-14H2,1H3/t15-,17+,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate?
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate has a molecular weight of 406.52 g/mol, XLogP of 1.96, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate is sourced from PubChem (CID 130296995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).