N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane

C23H43NO5 — CID 142428425

IUPACN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
SMILESC=C1C[C@@](CC(=O)NCC2CCC(C)(C)CO2)(OC)OC(C)C1C.CCCOC
InChIInChI=1S/C19H33NO4.C4H10O/c1-13-9-19(22-6,24-15(3)14(13)2)10-17(21)20-11-16-7-8-18(4,5)12-23-16;1-3-4-5-2/h14-16H,1,7-12H2,2-6H3,(H,20,21);3-4H2,1-2H3/t14?,15?,16?,19-;/m1./s1
InChIKeyPJDBAODQSDCAFD-RQXPFVIISA-N
MW413.60 g/mol
LogP4.08
Rot. Bonds7

About N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane

N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane (PubChem CID 142428425) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane.

Molecular Properties

Compound NameN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
PubChem CID142428425
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC NameN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
SMILESC=C1C[C@@](CC(=O)NCC2CCC(C)(C)CO2)(OC)OC(C)C1C.CCCOC
InChIInChI=1S/C19H33NO4.C4H10O/c1-13-9-19(22-6,24-15(3)14(13)2)10-17(21)20-11-16-7-8-18(4,5)12-23-16;1-3-4-5-2/h14-16H,1,7-12H2,2-6H3,(H,20,21);3-4H2,1-2H3/t14?,15?,16?,19-;/m1./s1
InChIKeyPJDBAODQSDCAFD-RQXPFVIISA-N
XLogP4.08
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
7,18-Trimethoxy mycalamide A
CID 6711422
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
(2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 90661939

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane?
The IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane (CID 142428425) is N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane.
What is the SMILES notation for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane?
The canonical SMILES for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane is C=C1C[C@@](CC(=O)NCC2CCC(C)(C)CO2)(OC)OC(C)C1C.CCCOC.
What is the InChIKey of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane?
The InChIKey is PJDBAODQSDCAFD-RQXPFVIISA-N. The full InChI is InChI=1S/C19H33NO4.C4H10O/c1-13-9-19(22-6,24-15(3)14(13)2)10-17(21)20-11-16-7-8-18(4,5)12-23-16;1-3-4-5-2/h14-16H,1,7-12H2,2-6H3,(H,20,21);3-4H2,1-2H3/t14?,15?,16?,19-;/m1./s1.
What are the key properties of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane?
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane has a molecular weight of 413.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane is sourced from PubChem (CID 142428425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).