(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

C26H25NO7 — CID 110206286

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H25NO7/c1-12-22(31)20(14(3)28)24-21(23(12)32)26(4)18(34-24)11-17(30)19(25(26)33)13(2)27-10-9-15-5-7-16(29)8-6-15/h5-8,11,27,29,31-32H,9-10H2,1-4H3/b19-13+/t26-/m0/s1
InChIKeyMXAAUSMZBGOPAU-WGKDYUSESA-N
MW463.49 g/mol
LogP3.11
Rot. Bonds5

About (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 110206286) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID110206286
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H25NO7/c1-12-22(31)20(14(3)28)24-21(23(12)32)26(4)18(34-24)11-17(30)19(25(26)33)13(2)27-10-9-15-5-7-16(29)8-6-15/h5-8,11,27,29,31-32H,9-10H2,1-4H3/b19-13+/t26-/m0/s1
InChIKeyMXAAUSMZBGOPAU-WGKDYUSESA-N
XLogP3.11
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207391
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207966
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-benzylpropanamide
CID 171135234
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 110207285
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135459
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 110206286) is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)cc3)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is MXAAUSMZBGOPAU-WGKDYUSESA-N. The full InChI is InChI=1S/C26H25NO7/c1-12-22(31)20(14(3)28)24-21(23(12)32)26(4)18(34-24)11-17(30)19(25(26)33)13(2)27-10-9-15-5-7-16(29)8-6-15/h5-8,11,27,29,31-32H,9-10H2,1-4H3/b19-13+/t26-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 463.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 110206286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).