1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate

C25H47NO6 — CID 142428403

IUPAC1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate
SMILESC=C1C[C@@](CC=O)(OC)OC(C)C1C.CCCOC(C)=O.CNCC1CCC(C)(C)CO1
InChIInChI=1S/C11H18O3.C9H19NO.C5H10O2/c1-8-7-11(13-4,5-6-12)14-10(3)9(8)2;1-9(2)5-4-8(6-10-3)11-7-9;1-3-4-7-5(2)6/h6,9-10H,1,5,7H2,2-4H3;8,10H,4-7H2,1-3H3;3-4H2,1-2H3/t9?,10?,11-;;/m0../s1
InChIKeyRXADRNOSTPVUDL-MVJZERPBSA-N
MW457.65 g/mol
LogP4.29
Rot. Bonds7

About 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate

1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate (PubChem CID 142428403) has the molecular formula C25H47NO6 and a molecular weight of 457.65 g/mol. Its IUPAC name is 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate.

Molecular Properties

Compound Name1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate
PubChem CID142428403
Molecular FormulaC25H47NO6
Molecular Weight457.65 g/mol
Exact Mass457.34
IUPAC Name1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate
SMILESC=C1C[C@@](CC=O)(OC)OC(C)C1C.CCCOC(C)=O.CNCC1CCC(C)(C)CO1
InChIInChI=1S/C11H18O3.C9H19NO.C5H10O2/c1-8-7-11(13-4,5-6-12)14-10(3)9(8)2;1-9(2)5-4-8(6-10-3)11-7-9;1-3-4-7-5(2)6/h6,9-10H,1,5,7H2,2-4H3;8,10H,4-7H2,1-3H3;3-4H2,1-2H3/t9?,10?,11-;;/m0../s1
InChIKeyRXADRNOSTPVUDL-MVJZERPBSA-N
XLogP4.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane
CID 142428413
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-[(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
2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane
CID 144518506
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 142428409
N-[(5,5-dimethyl-4-oxooxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 142428419

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate?
The IUPAC name of 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate (CID 142428403) is 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate.
What is the SMILES notation for 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate?
The canonical SMILES for 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate is C=C1C[C@@](CC=O)(OC)OC(C)C1C.CCCOC(C)=O.CNCC1CCC(C)(C)CO1.
What is the InChIKey of 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate?
The InChIKey is RXADRNOSTPVUDL-MVJZERPBSA-N. The full InChI is InChI=1S/C11H18O3.C9H19NO.C5H10O2/c1-8-7-11(13-4,5-6-12)14-10(3)9(8)2;1-9(2)5-4-8(6-10-3)11-7-9;1-3-4-7-5(2)6/h6,9-10H,1,5,7H2,2-4H3;8,10H,4-7H2,1-3H3;3-4H2,1-2H3/t9?,10?,11-;;/m0../s1.
What are the key properties of 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate?
1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate has a molecular weight of 457.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate is sourced from PubChem (CID 142428403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).