2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol

C22H43NO4 — CID 156647065

IUPAC2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol
SMILESC.C=C1CC(CC(=O)NCC2CCC(C)(C)CO2)OC(C)C1C.CCCO
InChIInChI=1S/C18H31NO3.C3H8O.CH4/c1-12-8-16(22-14(3)13(12)2)9-17(20)19-10-15-6-7-18(4,5)11-21-15;1-2-3-4;/h13-16H,1,6-11H2,2-5H3,(H,19,20);4H,2-3H2,1H3;1H4
InChIKeyQSYDOUXUYVIVES-UHFFFAOYSA-N
MW385.59 g/mol
LogP4.09
Rot. Bonds5

About 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol

2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol (PubChem CID 156647065) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol
PubChem CID156647065
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol
SMILESC.C=C1CC(CC(=O)NCC2CCC(C)(C)CO2)OC(C)C1C.CCCO
InChIInChI=1S/C18H31NO3.C3H8O.CH4/c1-12-8-16(22-14(3)13(12)2)9-17(20)19-10-15-6-7-18(4,5)11-21-15;1-2-3-4;/h13-16H,1,6-11H2,2-5H3,(H,19,20);4H,2-3H2,1H3;1H4
InChIKeyQSYDOUXUYVIVES-UHFFFAOYSA-N
XLogP4.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pederin precursor
CID 138319344
N-[[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 89020601
N-[[3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
CID 142428406
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;3-methoxypropan-1-ol
CID 142428408
N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 142428417
N-[(5,5-dimethyl-4-oxooxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
CID 142428418
N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
CID 142428421
N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 142428422
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
CID 142428424
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
CID 142428425
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
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
CID 142428431

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol?
The IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol (CID 156647065) is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol.
What is the SMILES notation for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol?
The canonical SMILES for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol is C.C=C1CC(CC(=O)NCC2CCC(C)(C)CO2)OC(C)C1C.CCCO.
What is the InChIKey of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol?
The InChIKey is QSYDOUXUYVIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3.C3H8O.CH4/c1-12-8-16(22-14(3)13(12)2)9-17(20)19-10-15-6-7-18(4,5)11-21-15;1-2-3-4;/h13-16H,1,6-11H2,2-5H3,(H,19,20);4H,2-3H2,1H3;1H4.
What are the key properties of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol?
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol has a molecular weight of 385.59 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol is sourced from PubChem (CID 156647065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).