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

C34H44O4 — CID 90735187

IUPAC2-[[(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
SMILESC[C@]1(OCC(=O)c2cccc3c(C(=O)CO[C@@]4(C)CC[C@@H]5CCC[C@H]4C5)cccc23)CC[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C34H44O4/c1-33(17-15-23-7-3-9-25(33)19-23)37-21-31(35)29-13-5-12-28-27(29)11-6-14-30(28)32(36)22-38-34(2)18-16-24-8-4-10-26(34)20-24/h5-6,11-14,23-26H,3-4,7-10,15-22H2,1-2H3/t23-,24-,25-,26-,33-,34-/m0/s1
InChIKeyDSACKTAZXAEMAM-ABSKFODKSA-N
MW516.72 g/mol
LogP7.96
Rot. Bonds8

About 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

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 (PubChem CID 90735187) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID90735187
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name2-[[(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
SMILESC[C@]1(OCC(=O)c2cccc3c(C(=O)CO[C@@]4(C)CC[C@@H]5CCC[C@H]4C5)cccc23)CC[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C34H44O4/c1-33(17-15-23-7-3-9-25(33)19-23)37-21-31(35)29-13-5-12-28-27(29)11-6-14-30(28)32(36)22-38-34(2)18-16-24-8-4-10-26(34)20-24/h5-6,11-14,23-26H,3-4,7-10,15-22H2,1-2H3/t23-,24-,25-,26-,33-,34-/m0/s1
InChIKeyDSACKTAZXAEMAM-ABSKFODKSA-N
XLogP7.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone
CID 70944499
2-(6-methylpiperidin-2-yl)-1-naphthalen-1-ylethanone
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5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one
CID 58270387
(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) acetate
CID 143331483
2-(4-methylpiperidin-2-yl)-1-naphthalen-1-ylethanone
CID 116685103
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
CID 22719915
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
3-amino-1-(2-cyclopropyloxy-3-methoxyphenyl)propan-1-one
CID 117342156
2-amino-3-(4,4-dimethylcyclohexyl)oxybenzamide
CID 114341723
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-naphthalen-1-ylethanone
CID 102893582
2-fluoro-3-[(1S,5R)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139368022

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(OCC(=O)c2cccc3c(C(=O)CO[C@@]4(C)CC[C@@H]5CCC[C@H]4C5)cccc23)CC[C@@H]2CCC[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is DSACKTAZXAEMAM-ABSKFODKSA-N. The full InChI is InChI=1S/C34H44O4/c1-33(17-15-23-7-3-9-25(33)19-23)37-21-31(35)29-13-5-12-28-27(29)11-6-14-30(28)32(36)22-38-34(2)18-16-24-8-4-10-26(34)20-24/h5-6,11-14,23-26H,3-4,7-10,15-22H2,1-2H3/t23-,24-,25-,26-,33-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 516.72 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90735187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).