6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide

C21H41NO6 — CID 129148670

IUPAC6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide
SMILESCOCCCCCCNC(=O)CCCCCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C21H41NO6/c1-16-18(14-17(15-23)21(26)20(16)25)28-13-9-5-6-10-19(24)22-11-7-3-4-8-12-27-2/h16-18,20-21,23,25-26H,3-15H2,1-2H3,(H,22,24)/t16?,17?,18-,20-,21+/m1/s1
InChIKeyXZBFUFHTNCXDQU-PBJIVGMFSA-N
MW403.56 g/mol
LogP1.63
Rot. Bonds15

About 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide

6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide (PubChem CID 129148670) has the molecular formula C21H41NO6 and a molecular weight of 403.56 g/mol. Its IUPAC name is 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide.

Molecular Properties

Compound Name6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide
PubChem CID129148670
Molecular FormulaC21H41NO6
Molecular Weight403.56 g/mol
Exact Mass403.29
IUPAC Name6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide
SMILESCOCCCCCCNC(=O)CCCCCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C21H41NO6/c1-16-18(14-17(15-23)21(26)20(16)25)28-13-9-5-6-10-19(24)22-11-7-3-4-8-12-27-2/h16-18,20-21,23,25-26H,3-15H2,1-2H3,(H,22,24)/t16?,17?,18-,20-,21+/m1/s1
InChIKeyXZBFUFHTNCXDQU-PBJIVGMFSA-N
XLogP1.63
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-[(5R)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide
CID 165093923
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide
CID 159295744
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383
(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
6-hydroxy-N-(3-methoxypropyl)hexanamide
CID 177359571
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939
5-methoxy-N-(2-methoxyethyl)pentanamide
CID 58281484
N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane
CID 160527107
6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide
CID 118944214
12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide
CID 162264334

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide?
The IUPAC name of 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide (CID 129148670) is 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide.
What is the SMILES notation for 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide?
The canonical SMILES for 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide is COCCCCCCNC(=O)CCCCCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide?
The InChIKey is XZBFUFHTNCXDQU-PBJIVGMFSA-N. The full InChI is InChI=1S/C21H41NO6/c1-16-18(14-17(15-23)21(26)20(16)25)28-13-9-5-6-10-19(24)22-11-7-3-4-8-12-27-2/h16-18,20-21,23,25-26H,3-15H2,1-2H3,(H,22,24)/t16?,17?,18-,20-,21+/m1/s1.
What are the key properties of 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide?
6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide has a molecular weight of 403.56 g/mol, XLogP of 1.63, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide is sourced from PubChem (CID 129148670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).