N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide

C24H47NO6 — CID 90729627

IUPACN-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide
SMILESCCC(CC)CC1OC(C(NC(=O)C(O)C(CC(C)(C)C)OC)OC)CC(O)C1(C)C
InChIInChI=1S/C24H47NO6/c1-10-15(11-2)12-19-24(6,7)18(26)13-16(31-19)22(30-9)25-21(28)20(27)17(29-8)14-23(3,4)5/h15-20,22,26-27H,10-14H2,1-9H3,(H,25,28)
InChIKeyNQWHJQKTRMYSBU-UHFFFAOYSA-N
MW445.64 g/mol
LogP3.26
Rot. Bonds11

About N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide

N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide (PubChem CID 90729627) has the molecular formula C24H47NO6 and a molecular weight of 445.64 g/mol. Its IUPAC name is N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide.

Molecular Properties

Compound NameN-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide
PubChem CID90729627
Molecular FormulaC24H47NO6
Molecular Weight445.64 g/mol
Exact Mass445.34
IUPAC NameN-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide
SMILESCCC(CC)CC1OC(C(NC(=O)C(O)C(CC(C)(C)C)OC)OC)CC(O)C1(C)C
InChIInChI=1S/C24H47NO6/c1-10-15(11-2)12-19-24(6,7)18(26)13-16(31-19)22(30-9)25-21(28)20(27)17(29-8)14-23(3,4)5/h15-20,22,26-27H,10-14H2,1-9H3,(H,25,28)
InChIKeyNQWHJQKTRMYSBU-UHFFFAOYSA-N
XLogP3.26
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2,5-dimethyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide
CID 20683790
2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide
CID 54229537
(2S)-N-[[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyloxan-2-yl]acetamide
CID 56647343
(2S)-N-[(1S)-1-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyloxan-2-yl]acetamide
CID 56647400
(2S)-N-[(1R)-1-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyloxan-2-yl]acetamide
CID 56647401
(2R,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5methyltetrahydro-2H-pyran-2-carboxamide
CID 57105024
(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide
CID 57297114
N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide
CID 58925595
N-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl]decanamide
CID 59762533
N-[[(3S,4R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl]decanamide
CID 68173234
(3S,4R,6S)-N-hexyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
CID 69481883
(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
CID 69482486

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide?
The IUPAC name of N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide (CID 90729627) is N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide.
What is the SMILES notation for N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide?
The canonical SMILES for N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide is CCC(CC)CC1OC(C(NC(=O)C(O)C(CC(C)(C)C)OC)OC)CC(O)C1(C)C.
What is the InChIKey of N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide?
The InChIKey is NQWHJQKTRMYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO6/c1-10-15(11-2)12-19-24(6,7)18(26)13-16(31-19)22(30-9)25-21(28)20(27)17(29-8)14-23(3,4)5/h15-20,22,26-27H,10-14H2,1-9H3,(H,25,28).
What are the key properties of N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide?
N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide has a molecular weight of 445.64 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide is sourced from PubChem (CID 90729627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).