(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide

C27H53NO6 — CID 11684536

IUPAC(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H](O)CCC(=O)N(C)OC)O1
InChIInChI=1S/C27H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33-22-31-3)26-20-19-24(34-26)23(29)18-21-27(30)28(2)32-4/h23-26,29H,5-22H2,1-4H3/t23-,24-,25+,26-/m1/s1
InChIKeySNQONYAIHASVSS-FXSWLTOZSA-N
MW487.72 g/mol
LogP5.78
Rot. Bonds22

About (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide

(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide (PubChem CID 11684536) has the molecular formula C27H53NO6 and a molecular weight of 487.72 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
PubChem CID11684536
Molecular FormulaC27H53NO6
Molecular Weight487.72 g/mol
Exact Mass487.39
IUPAC Name(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H](O)CCC(=O)N(C)OC)O1
InChIInChI=1S/C27H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33-22-31-3)26-20-19-24(34-26)23(29)18-21-27(30)28(2)32-4/h23-26,29H,5-22H2,1-4H3/t23-,24-,25+,26-/m1/s1
InChIKeySNQONYAIHASVSS-FXSWLTOZSA-N
XLogP5.78
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.72
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-hydroxy-N-methoxy-5-(methoxymethoxy)-N-methylheptadecanamide
CID 11463425
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
CID 11136304
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
CID 10006193
[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
CID 11650555
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-methoxy-1,12-bis(methoxymethoxy)-15-oxopentadecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
CID 10581540
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide?
The IUPAC name of (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide (CID 11684536) is (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide.
What is the SMILES notation for (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide?
The canonical SMILES for (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide is CCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H](O)CCC(=O)N(C)OC)O1.
What is the InChIKey of (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide?
The InChIKey is SNQONYAIHASVSS-FXSWLTOZSA-N. The full InChI is InChI=1S/C27H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33-22-31-3)26-20-19-24(34-26)23(29)18-21-27(30)28(2)32-4/h23-26,29H,5-22H2,1-4H3/t23-,24-,25+,26-/m1/s1.
What are the key properties of (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide?
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide has a molecular weight of 487.72 g/mol, XLogP of 5.78, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 11684536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).