[(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

C31H39NO11 — CID 162993832

IUPAC[(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
SMILESCOc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O
InChIInChI=1S/C31H39NO11/c1-18(35)41-28-27(37)26-16-32-17-31(39,43-26)29(28)42-30(38)23(13-20-6-7-24(36)25(14-20)40-2)15-22(9-11-34)21-5-3-4-19(12-21)8-10-33/h3-7,12-14,22,26-29,32-34,36-37,39H,8-11,15-17H2,1-2H3/b23-13+/t22-,26-,27-,28+,29+,31+/m0/s1
InChIKeyFOQAPKHPTBMGGH-DIIUQFQISA-N
MW601.65 g/mol
LogP0.77
Rot. Bonds12

About [(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

[(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 (PubChem CID 162993832) has the molecular formula C31H39NO11 and a molecular weight of 601.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162993832
Molecular FormulaC31H39NO11
Molecular Weight601.65 g/mol
Exact Mass601.25
IUPAC Name[(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
SMILESCOc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O
InChIInChI=1S/C31H39NO11/c1-18(35)41-28-27(37)26-16-32-17-31(39,43-26)29(28)42-30(38)23(13-20-6-7-24(36)25(14-20)40-2)15-22(9-11-34)21-5-3-4-19(12-21)8-10-33/h3-7,12-14,22,26-29,32-34,36-37,39H,8-11,15-17H2,1-2H3/b23-13+/t22-,26-,27-,28+,29+,31+/m0/s1
InChIKeyFOQAPKHPTBMGGH-DIIUQFQISA-N
XLogP0.77
TPSA184.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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,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
[(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
[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
CID 162824736
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
[(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
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
[(1S,2S,3R,4R,5R,8R)-2,5-dihydroxy-4-[(E)-2-[[(1S,2R)-7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-[[(2S)-2-hydroxypropyl]amino]-9-oxabicyclo[3.3.1]non-6-en-3-yl] (4R)-4-[(1S,3S,4S)-3-hydroxy-4-(2-methylpropyl)cyclohexyl]heptanoate
CID 162985805
[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 14992065
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)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 [(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?
The InChIKey is FOQAPKHPTBMGGH-DIIUQFQISA-N. The full InChI is InChI=1S/C31H39NO11/c1-18(35)41-28-27(37)26-16-32-17-31(39,43-26)29(28)42-30(38)23(13-20-6-7-24(36)25(14-20)40-2)15-22(9-11-34)21-5-3-4-19(12-21)8-10-33/h3-7,12-14,22,26-29,32-34,36-37,39H,8-11,15-17H2,1-2H3/b23-13+/t22-,26-,27-,28+,29+,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 601.65 g/mol, XLogP of 0.77, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162993832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).