2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone

C36H46O4 — CID 59910170

IUPAC2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone
SMILESC[C@]1(OCC(=O)c2ccc(-c3ccc(C(=O)CO[C@@]4(C)CC[C@H]5CCC[C@@H]4C5)cc3)cc2)CC[C@H]2CCC[C@@H]1C2
InChIInChI=1S/C36H46O4/c1-35(19-17-25-5-3-7-31(35)21-25)39-23-33(37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34(38)24-40-36(2)20-18-26-6-4-8-32(36)22-26/h9-16,25-26,31-32H,3-8,17-24H2,1-2H3/t25-,26-,31-,32-,35+,36+/m1/s1
InChIKeyKNGHNFCGTIIMTD-XSSCFNDDSA-N
MW542.76 g/mol
LogP8.47
Rot. Bonds9

About 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone

2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone (PubChem CID 59910170) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone
PubChem CID59910170
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone
SMILESC[C@]1(OCC(=O)c2ccc(-c3ccc(C(=O)CO[C@@]4(C)CC[C@H]5CCC[C@@H]4C5)cc3)cc2)CC[C@H]2CCC[C@@H]1C2
InChIInChI=1S/C36H46O4/c1-35(19-17-25-5-3-7-31(35)21-25)39-23-33(37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34(38)24-40-36(2)20-18-26-6-4-8-32(36)22-26/h9-16,25-26,31-32H,3-8,17-24H2,1-2H3/t25-,26-,31-,32-,35+,36+/m1/s1
InChIKeyKNGHNFCGTIIMTD-XSSCFNDDSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

2-[[(1S,2S,5S)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[5-[2-[[(1S,2S,5S)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]naphthalen-1-yl]ethanone
CID 90735187
[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate
CID 91269262
2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone
CID 70944499
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
CID 22719915
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
[2-[4-[4-(2-formyloxyacetyl)phenyl]phenyl]-2-oxoethyl] formate
CID 134570990
2-(5,5-dimethylpyrrolidin-2-yl)-1-(4-phenylphenyl)ethanone
CID 22237342
1-(4-phenylphenyl)-2-(2,2,6,6-tetramethylpiperazin-1-yl)oxyethanone
CID 132515901
2-cyclopentyl-1-(4-phenylphenyl)ethanone
CID 23550345
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
1-(4-cyclobutylphenyl)-2-propan-2-yloxyethanone
CID 105131775
1-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethanone
CID 71329524

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone?
The IUPAC name of 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone (CID 59910170) is 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone?
The canonical SMILES for 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone is C[C@]1(OCC(=O)c2ccc(-c3ccc(C(=O)CO[C@@]4(C)CC[C@H]5CCC[C@@H]4C5)cc3)cc2)CC[C@H]2CCC[C@@H]1C2.
What is the InChIKey of 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone?
The InChIKey is KNGHNFCGTIIMTD-XSSCFNDDSA-N. The full InChI is InChI=1S/C36H46O4/c1-35(19-17-25-5-3-7-31(35)21-25)39-23-33(37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34(38)24-40-36(2)20-18-26-6-4-8-32(36)22-26/h9-16,25-26,31-32H,3-8,17-24H2,1-2H3/t25-,26-,31-,32-,35+,36+/m1/s1.
What are the key properties of 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone?
2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone has a molecular weight of 542.76 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1-[4-[4-[2-[[(1R,2S,5R)-2-methyl-2-bicyclo[3.3.1]nonanyl]oxy]acetyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 59910170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).