N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol

C24H45NO6 — CID 142428429

IUPACN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol
SMILESC=C1C[C@@](CC(=O)NCC2CCC(C)(C)CO2)(OC)OC(C)C1C.COC(C)CCO
InChIInChI=1S/C19H33NO4.C5H12O2/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;1-5(7-2)3-4-6/h14-16H,1,7-12H2,2-6H3,(H,20,21);5-6H,3-4H2,1-2H3/t14?,15?,16?,19-;/m1./s1
InChIKeyKYMXROJGEFWRAH-RQXPFVIISA-N
MW443.63 g/mol
LogP3.45
Rot. Bonds8

About N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol

N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol (PubChem CID 142428429) has the molecular formula C24H45NO6 and a molecular weight of 443.63 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;3-methoxybutan-1-ol.

Molecular Properties

Compound NameN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol
PubChem CID142428429
Molecular FormulaC24H45NO6
Molecular Weight443.63 g/mol
Exact Mass443.32
IUPAC NameN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol
SMILESC=C1C[C@@](CC(=O)NCC2CCC(C)(C)CO2)(OC)OC(C)C1C.COC(C)CCO
InChIInChI=1S/C19H33NO4.C5H12O2/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;1-5(7-2)3-4-6/h14-16H,1,7-12H2,2-6H3,(H,20,21);5-6H,3-4H2,1-2H3/t14?,15?,16?,19-;/m1./s1
InChIKeyKYMXROJGEFWRAH-RQXPFVIISA-N
XLogP3.45
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
theopederin E
CID 44583759
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 9981651
(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 11755279
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 9892314
N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 73086982

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;3-methoxybutan-1-ol?
The IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol (CID 142428429) is N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol.
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;3-methoxybutan-1-ol?
The canonical SMILES for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol is C=C1C[C@@](CC(=O)NCC2CCC(C)(C)CO2)(OC)OC(C)C1C.COC(C)CCO.
What is the InChIKey of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol?
The InChIKey is KYMXROJGEFWRAH-RQXPFVIISA-N. The full InChI is InChI=1S/C19H33NO4.C5H12O2/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;1-5(7-2)3-4-6/h14-16H,1,7-12H2,2-6H3,(H,20,21);5-6H,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;3-methoxybutan-1-ol?
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxybutan-1-ol has a molecular weight of 443.63 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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;3-methoxybutan-1-ol is sourced from PubChem (CID 142428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).