[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate

C23H31NO9 — CID 163060876

IUPAC[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate
SMILESCOc1cc(C=C(CC(C)C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O
InChIInChI=1S/C23H31NO9/c1-12(2)7-15(8-14-5-6-16(26)17(9-14)30-4)22(28)32-21-20(31-13(3)25)19(27)18-10-24-11-23(21,29)33-18/h5-6,8-9,12,18-21,24,26-27,29H,7,10-11H2,1-4H3/t18-,19+,20-,21+,23-/m1/s1
InChIKeyWPFZSRHPAKBAAT-HVJVJISESA-N
MW465.50 g/mol
LogP0.73
Rot. Bonds7

About [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate

[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate (PubChem CID 163060876) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate.

Molecular Properties

Compound Name[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate
PubChem CID163060876
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate
SMILESCOc1cc(C=C(CC(C)C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O
InChIInChI=1S/C23H31NO9/c1-12(2)7-15(8-14-5-6-16(26)17(9-14)30-4)22(28)32-21-20(31-13(3)25)19(27)18-10-24-11-23(21,29)33-18/h5-6,8-9,12,18-21,24,26-27,29H,7,10-11H2,1-4H3/t18-,19+,20-,21+,23-/m1/s1
InChIKeyWPFZSRHPAKBAAT-HVJVJISESA-N
XLogP0.73
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate with MolForge

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Related Compounds

[(1S,5R,6R,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] (2E,4R)-6-hydroxy-4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hexanoate
CID 162993832
(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
CID 163088271
[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162831554
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate
CID 162859902
[(1R,4R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123908502
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
[(2R,3R,4R,5S,6S)-4-acetyloxy-6-cyclopentyl-2,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162887714
[5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 139292105
[(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162888850
[5-(acetyloxymethyl)-5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85246529

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate?
The IUPAC name of [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate (CID 163060876) is [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate.
What is the SMILES notation for [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate?
The canonical SMILES for [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate is COc1cc(C=C(CC(C)C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O.
What is the InChIKey of [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate?
The InChIKey is WPFZSRHPAKBAAT-HVJVJISESA-N. The full InChI is InChI=1S/C23H31NO9/c1-12(2)7-15(8-14-5-6-16(26)17(9-14)30-4)22(28)32-21-20(31-13(3)25)19(27)18-10-24-11-23(21,29)33-18/h5-6,8-9,12,18-21,24,26-27,29H,7,10-11H2,1-4H3/t18-,19+,20-,21+,23-/m1/s1.
What are the key properties of [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate?
[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate has a molecular weight of 465.50 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate is sourced from PubChem (CID 163060876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).