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

C20H27NO5 — CID 11046635

IUPAC[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]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/C20H27NO5/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/h5-9,17-19H,10-12H2,1-4H3,(H,21,22)/t17-,18-,19+,20+/m0/s1
InChIKeyMBXMYGIENJXSEU-VNTMZGSJSA-N
MW361.44 g/mol
LogP2.57
Rot. Bonds5

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

[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate (PubChem CID 11046635) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate
PubChem CID11046635
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]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/C20H27NO5/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/h5-9,17-19H,10-12H2,1-4H3,(H,21,22)/t17-,18-,19+,20+/m0/s1
InChIKeyMBXMYGIENJXSEU-VNTMZGSJSA-N
XLogP2.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate
CID 14943224
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate
CID 12063586
1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
CID 167649996
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 143574234
CID 88574739
CID 88574739
[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate
CID 10854633
methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
CID 121302378

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate (CID 11046635) is [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]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-2-methyl-3-phenylcyclohexyl]methyl acetate?
The InChIKey is MBXMYGIENJXSEU-VNTMZGSJSA-N. The full InChI is InChI=1S/C20H27NO5/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/h5-9,17-19H,10-12H2,1-4H3,(H,21,22)/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate?
[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate has a molecular weight of 361.44 g/mol, XLogP of 2.57, 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-2-methyl-3-phenylcyclohexyl]methyl acetate is sourced from PubChem (CID 11046635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).