[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate

C22H27NO7 — CID 134836225

IUPAC[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
SMILESCOc1ccc(N2C=CC3C(OC(C)=O)C(COC(C)=O)OC2(C)C3C(C)=O)cc1
InChIInChI=1S/C22H27NO7/c1-13(24)20-18-10-11-23(16-6-8-17(27-5)9-7-16)22(20,4)30-19(12-28-14(2)25)21(18)29-15(3)26/h6-11,18-21H,12H2,1-5H3
InChIKeyPNTCBQJMDOOCHK-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.46
Rot. Bonds6

About [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate

[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate (PubChem CID 134836225) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
PubChem CID134836225
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
SMILESCOc1ccc(N2C=CC3C(OC(C)=O)C(COC(C)=O)OC2(C)C3C(C)=O)cc1
InChIInChI=1S/C22H27NO7/c1-13(24)20-18-10-11-23(16-6-8-17(27-5)9-7-16)22(20,4)30-19(12-28-14(2)25)21(18)29-15(3)26/h6-11,18-21H,12H2,1-5H3
InChIKeyPNTCBQJMDOOCHK-UHFFFAOYSA-N
XLogP2.46
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
[(2R,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(4-methoxyphenoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 134920287
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10368864
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409

Frequently Asked Questions

What is the IUPAC name of [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
The IUPAC name of [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) is [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate.
What is the SMILES notation for [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
The canonical SMILES for [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate is COc1ccc(N2C=CC3C(OC(C)=O)C(COC(C)=O)OC2(C)C3C(C)=O)cc1.
What is the InChIKey of [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
The InChIKey is PNTCBQJMDOOCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-13(24)20-18-10-11-23(16-6-8-17(27-5)9-7-16)22(20,4)30-19(12-28-14(2)25)21(18)29-15(3)26/h6-11,18-21H,12H2,1-5H3.
What are the key properties of [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate?
[9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate has a molecular weight of 417.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyl-4-acetyloxy-8-(4-methoxyphenyl)-1-methyl-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate is sourced from PubChem (CID 134836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).