(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

C23H23N3O7 — CID 110207966

IUPAC(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
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(C)no3)C(=O)[C@@]12C
InChIInChI=1S/C23H23N3O7/c1-9-19(29)17(11(3)27)21-18(20(9)30)23(5)14(32-21)8-13(28)16(22(23)31)10(2)24-7-6-15-25-12(4)26-33-15/h8,24,29-30H,6-7H2,1-5H3/b16-10+/t23-/m0/s1
InChIKeyOLLYFGPMSYKNJG-MVLVPLOLSA-N
MW453.45 g/mol
LogP2.09
Rot. Bonds5

About (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

(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 (PubChem CID 110207966) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110207966
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name(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
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(C)no3)C(=O)[C@@]12C
InChIInChI=1S/C23H23N3O7/c1-9-19(29)17(11(3)27)21-18(20(9)30)23(5)14(32-21)8-13(28)16(22(23)31)10(2)24-7-6-15-25-12(4)26-33-15/h8,24,29-30H,6-7H2,1-5H3/b16-10+/t23-/m0/s1
InChIKeyOLLYFGPMSYKNJG-MVLVPLOLSA-N
XLogP2.09
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207129
3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 171135449
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(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
3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 110206471
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
CID 72706952
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
CID 163087110
2-[[2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 110207278

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(C)no3)C(=O)[C@@]12C.
What is the InChIKey of (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?
The InChIKey is OLLYFGPMSYKNJG-MVLVPLOLSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-9-19(29)17(11(3)27)21-18(20(9)30)23(5)14(32-21)8-13(28)16(22(23)31)10(2)24-7-6-15-25-12(4)26-33-15/h8,24,29-30H,6-7H2,1-5H3/b16-10+/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110207966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).