[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate

C20H33NO5 — CID 14943224

IUPAC[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate
SMILESCC(=O)N[C@]1(C)[C@H](COC(C)=O)C[C@H](OC(C)=O)C[C@@H]1C1CCCCC1
InChIInChI=1S/C20H33NO5/c1-13(22)21-20(4)17(12-25-14(2)23)10-18(26-15(3)24)11-19(20)16-8-6-5-7-9-16/h16-19H,5-12H2,1-4H3,(H,21,22)/t17-,18-,19+,20+/m0/s1
InChIKeyQTVSXLNXQAAWFA-VNTMZGSJSA-N
MW367.49 g/mol
LogP2.98
Rot. Bonds5

About [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate

[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate (PubChem CID 14943224) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate
PubChem CID14943224
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate
SMILESCC(=O)N[C@]1(C)[C@H](COC(C)=O)C[C@H](OC(C)=O)C[C@@H]1C1CCCCC1
InChIInChI=1S/C20H33NO5/c1-13(22)21-20(4)17(12-25-14(2)23)10-18(26-15(3)24)11-19(20)16-8-6-5-7-9-16/h16-19H,5-12H2,1-4H3,(H,21,22)/t17-,18-,19+,20+/m0/s1
InChIKeyQTVSXLNXQAAWFA-VNTMZGSJSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate
CID 11046635
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
lithium;carbanide;cyclohexyl acetate
CID 158677387
[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726187
cycloheptadecyl acetate
CID 57215828
(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
CID 4212984
cyclohexyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922434
[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
cyclohexyl acetate;dihydrochloride
CID 140971070
azane;cyclohexyl acetate
CID 174554221
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate (CID 14943224) is [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate is CC(=O)N[C@]1(C)[C@H](COC(C)=O)C[C@H](OC(C)=O)C[C@@H]1C1CCCCC1.
What is the InChIKey of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate?
The InChIKey is QTVSXLNXQAAWFA-VNTMZGSJSA-N. The full InChI is InChI=1S/C20H33NO5/c1-13(22)21-20(4)17(12-25-14(2)23)10-18(26-15(3)24)11-19(20)16-8-6-5-7-9-16/h16-19H,5-12H2,1-4H3,(H,21,22)/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate?
[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate has a molecular weight of 367.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 14943224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).