3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C20H26O5 — CID 117070391

IUPAC3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOCOC1C(=O)C2(/C=C/Oc3ccc(OC)cc3)CCC1C2(C)C
InChIInChI=1S/C20H26O5/c1-19(2)16-9-10-20(19,18(21)17(16)25-13-22-3)11-12-24-15-7-5-14(23-4)6-8-15/h5-8,11-12,16-17H,9-10,13H2,1-4H3/b12-11+
InChIKeyWLCRAQIVVPFKEX-VAWYXSNFSA-N
MW346.42 g/mol
LogP3.58
Rot. Bonds7

About 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 117070391) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID117070391
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOCOC1C(=O)C2(/C=C/Oc3ccc(OC)cc3)CCC1C2(C)C
InChIInChI=1S/C20H26O5/c1-19(2)16-9-10-20(19,18(21)17(16)25-13-22-3)11-12-24-15-7-5-14(23-4)6-8-15/h5-8,11-12,16-17H,9-10,13H2,1-4H3/b12-11+
InChIKeyWLCRAQIVVPFKEX-VAWYXSNFSA-N
XLogP3.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one
CID 126960998
(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one
CID 10525533
(1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11136383
(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 10555184
(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one
CID 10841476
(3R)-1-ethenyl-3-hydroxy-3-[(4-methoxyphenyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 117070835
(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one
CID 95565732
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate
CID 22319876
(1S,2R,4S,5S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-[(4S)-4-[(1S,2R)-2-hydroxy-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 125034060
17-(methoxymethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 14418317
(1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 10557552

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 117070391) is 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COCOC1C(=O)C2(/C=C/Oc3ccc(OC)cc3)CCC1C2(C)C.
What is the InChIKey of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WLCRAQIVVPFKEX-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H26O5/c1-19(2)16-9-10-20(19,18(21)17(16)25-13-22-3)11-12-24-15-7-5-14(23-4)6-8-15/h5-8,11-12,16-17H,9-10,13H2,1-4H3/b12-11+.
What are the key properties of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 346.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 117070391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).