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

C24H39NO7 — CID 69492629

IUPACN-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1ccccc1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C24H39NO7/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-13-11-12-14-18(17)31-23-22(29)21(28)19(16-26)32-24(23)30/h11-14,19,21-24,26,28-30H,2-10,15-16H2,1H3,(H,25,27)/t19-,21-,22+,23-,24-/m1/s1
InChIKeyXSTBKTCBJLZVKC-PFKOEMKTSA-N
MW453.58 g/mol
LogP2.72
Rot. Bonds14

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

N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide (PubChem CID 69492629) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide
PubChem CID69492629
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC NameN-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1ccccc1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C24H39NO7/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-13-11-12-14-18(17)31-23-22(29)21(28)19(16-26)32-24(23)30/h11-14,19,21-24,26,28-30H,2-10,15-16H2,1H3,(H,25,27)/t19-,21-,22+,23-,24-/m1/s1
InChIKeyXSTBKTCBJLZVKC-PFKOEMKTSA-N
XLogP2.72
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide
CID 21125177
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxyphenoxy)oxane-2,4,5-triol
CID 67748323
N-(2-phenoxyphenyl)decanamide
CID 4091110
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67177615
[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate
CID 67688845
N-(2-ethylphenyl)heptanamide
CID 4582103
N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide
CID 154144642
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide?
The IUPAC name of N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide (CID 69492629) is N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide.
What is the SMILES notation for N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide?
The canonical SMILES for N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide is CCCCCCCCCCCC(=O)Nc1ccccc1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide?
The InChIKey is XSTBKTCBJLZVKC-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H39NO7/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-13-11-12-14-18(17)31-23-22(29)21(28)19(16-26)32-24(23)30/h11-14,19,21-24,26,28-30H,2-10,15-16H2,1H3,(H,25,27)/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide?
N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide has a molecular weight of 453.58 g/mol, XLogP of 2.72, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]dodecanamide is sourced from PubChem (CID 69492629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).