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

C27H27NO8 — CID 171135389

IUPAC(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCOc1ccccc1OCCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIInChI=1S/C27H27NO8/c1-13-23(31)21(15(3)29)25-22(24(13)32)27(4)19(36-25)12-16(30)20(26(27)33)14(2)28-10-11-35-18-9-7-6-8-17(18)34-5/h6-9,12,28,31-32H,10-11H2,1-5H3/t27-/m0/s1
InChIKeyWPJUCSUJHCXPDD-MHZLTWQESA-N
MW493.51 g/mol
LogP3.25
Rot. Bonds7

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

(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 171135389) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID171135389
Molecular FormulaC27H27NO8
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Name(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCOc1ccccc1OCCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIInChI=1S/C27H27NO8/c1-13-23(31)21(15(3)29)25-22(24(13)32)27(4)19(36-25)12-16(30)20(26(27)33)14(2)28-10-11-35-18-9-7-6-8-17(18)34-5/h6-9,12,28,31-32H,10-11H2,1-5H3/t27-/m0/s1
InChIKeyWPJUCSUJHCXPDD-MHZLTWQESA-N
XLogP3.25
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
CID 163090684
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570
(2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 125122098
(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
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 163091148
N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
CID 127252958
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 124879305
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135467

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 171135389) is (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is COc1ccccc1OCCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O.
What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is WPJUCSUJHCXPDD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27NO8/c1-13-23(31)21(15(3)29)25-22(24(13)32)27(4)19(36-25)12-16(30)20(26(27)33)14(2)28-10-11-35-18-9-7-6-8-17(18)34-5/h6-9,12,28,31-32H,10-11H2,1-5H3/t27-/m0/s1.
What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 493.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 171135389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).