[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate

C22H27NO6 — CID 177470728

IUPAC[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
SMILESCC(=O)OCC1O[C@]2(C)[C@H](C(C)=O)[C@@H](C=CN2c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27NO6/c1-13-6-8-17(9-7-13)23-11-10-18-20(14(2)24)22(23,5)29-19(12-27-15(3)25)21(18)28-16(4)26/h6-11,18-21H,12H2,1-5H3/t18-,19?,20-,21+,22-/m1/s1
InChIKeyAHYVWZPOBHAHCA-SPVGOVNVSA-N
MW401.46 g/mol
LogP2.76
Rot. Bonds5

About [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate

[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate (PubChem CID 177470728) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
PubChem CID177470728
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
SMILESCC(=O)OCC1O[C@]2(C)[C@H](C(C)=O)[C@@H](C=CN2c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27NO6/c1-13-6-8-17(9-7-13)23-11-10-18-20(14(2)24)22(23,5)29-19(12-27-15(3)25)21(18)28-16(4)26/h6-11,18-21H,12H2,1-5H3/t18-,19?,20-,21+,22-/m1/s1
InChIKeyAHYVWZPOBHAHCA-SPVGOVNVSA-N
XLogP2.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
CID 134836225
[(7R,8R,9S)-8,9-diacetyloxy-1,3-bis(4-methylphenyl)-2-selanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methyl acetate
CID 44542583
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate
CID 163430128
ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate
CID 134832842
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
The IUPAC name of [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate (CID 177470728) is [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate is CC(=O)OCC1O[C@]2(C)[C@H](C(C)=O)[C@@H](C=CN2c2ccc(C)cc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
The InChIKey is AHYVWZPOBHAHCA-SPVGOVNVSA-N. The full InChI is InChI=1S/C22H27NO6/c1-13-6-8-17(9-7-13)23-11-10-18-20(14(2)24)22(23,5)29-19(12-27-15(3)25)21(18)28-16(4)26/h6-11,18-21H,12H2,1-5H3/t18-,19?,20-,21+,22-/m1/s1.
What are the key properties of [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate has a molecular weight of 401.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate is sourced from PubChem (CID 177470728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).