2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane

C26H51NO7 — CID 143918587

IUPAC2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane
SMILESC=C1CC(C(O)C(=O)NC(CCCC(CC)C(O)CC(COC)OC)OC)OC(C)C1C.CC
InChIInChI=1S/C24H45NO7.C2H6/c1-8-18(20(26)13-19(30-6)14-29-5)10-9-11-22(31-7)25-24(28)23(27)21-12-15(2)16(3)17(4)32-21;1-2/h16-23,26-27H,2,8-14H2,1,3-7H3,(H,25,28);1-2H3
InChIKeyHTHYQJYLFAYMGJ-UHFFFAOYSA-N
MW489.69 g/mol
LogP3.44
Rot. Bonds15

About 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane

2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane (PubChem CID 143918587) has the molecular formula C26H51NO7 and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane
PubChem CID143918587
Molecular FormulaC26H51NO7
Molecular Weight489.69 g/mol
Exact Mass489.37
IUPAC Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane
SMILESC=C1CC(C(O)C(=O)NC(CCCC(CC)C(O)CC(COC)OC)OC)OC(C)C1C.CC
InChIInChI=1S/C24H45NO7.C2H6/c1-8-18(20(26)13-19(30-6)14-29-5)10-9-11-22(31-7)25-24(28)23(27)21-12-15(2)16(3)17(4)32-21;1-2/h16-23,26-27H,2,8-14H2,1,3-7H3,(H,25,28);1-2H3
InChIKeyHTHYQJYLFAYMGJ-UHFFFAOYSA-N
XLogP3.44
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
Pseudopederin
CID 76959410
Diaphorin
CID 132934247
N-[(6R)-4,4-difluoro-6,9-dihydroxy-1,8-dimethoxy-5,5-dimethylnonyl]-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide
CID 143918596
(2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide
CID 143918712
N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide
CID 494094
(2S)-N-[[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 134917946
Pederin precursor
CID 138319344
N-[(S)-[(2S,4R,6R)-6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 138980541
(S)-N-((S)-{(2S,4R,6R)-6-[(S)-2,3-Dihydroxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(hydroxy)methyl)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide methanol monosolvate
CID 139088508

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane?
The IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane (CID 143918587) is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane.
What is the SMILES notation for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane?
The canonical SMILES for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane is C=C1CC(C(O)C(=O)NC(CCCC(CC)C(O)CC(COC)OC)OC)OC(C)C1C.CC.
What is the InChIKey of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane?
The InChIKey is HTHYQJYLFAYMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO7.C2H6/c1-8-18(20(26)13-19(30-6)14-29-5)10-9-11-22(31-7)25-24(28)23(27)21-12-15(2)16(3)17(4)32-21;1-2/h16-23,26-27H,2,8-14H2,1,3-7H3,(H,25,28);1-2H3.
What are the key properties of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane?
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane has a molecular weight of 489.69 g/mol, XLogP of 3.44, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane is sourced from PubChem (CID 143918587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).