(1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane

C17H22Cl2O2 — CID 70387478

IUPAC(1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC[C@@]12CC[C@@](CC)(O1)[C@@H](OCc1c(Cl)cccc1Cl)C2
InChIInChI=1S/C17H22Cl2O2/c1-3-16-8-9-17(4-2,21-16)15(10-16)20-11-12-13(18)6-5-7-14(12)19/h5-7,15H,3-4,8-11H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyUYCQEVKRCORMPP-YESZJQIVSA-N
MW329.27 g/mol
LogP5.39
Rot. Bonds5

About (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 70387478) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID70387478
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name(1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC[C@@]12CC[C@@](CC)(O1)[C@@H](OCc1c(Cl)cccc1Cl)C2
InChIInChI=1S/C17H22Cl2O2/c1-3-16-8-9-17(4-2,21-16)15(10-16)20-11-12-13(18)6-5-7-14(12)19/h5-7,15H,3-4,8-11H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyUYCQEVKRCORMPP-YESZJQIVSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571603
(1S,2R,4R,5S)-5-bromo-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571524
(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane
CID 57040213
1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride
CID 22937574
(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
CID 117061687
1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane
CID 178142502
3-[(2,6-dichlorophenyl)methoxy]pyrrolidine
CID 62328259
4-[(2-chloro-6-fluorophenyl)methoxy]-2-methyloxolane
CID 21326604
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878
3-(2,6-dichlorophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66359693
3-(2,6-dichlorophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 66343530
3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline
CID 64731369

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane (CID 70387478) is (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane is CC[C@@]12CC[C@@](CC)(O1)[C@@H](OCc1c(Cl)cccc1Cl)C2.
What is the InChIKey of (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is UYCQEVKRCORMPP-YESZJQIVSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-3-16-8-9-17(4-2,21-16)15(10-16)20-11-12-13(18)6-5-7-14(12)19/h5-7,15H,3-4,8-11H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 329.27 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(2,6-dichlorophenyl)methoxy]-1,4-diethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70387478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).