6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C28H27NO7 — CID 162967460

IUPAC6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC3OCCc4ccccc43)C(=O)C12C
InChIInChI=1S/C28H27NO7/c1-13-24(32)22(15(3)30)26-23(25(13)33)28(4)20(36-26)11-18(31)21(27(28)34)14(2)29-12-19-17-8-6-5-7-16(17)9-10-35-19/h5-8,11,19,29,32-33H,9-10,12H2,1-4H3
InChIKeyYEDQZACDTGASLV-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.47
Rot. Bonds4

About 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 162967460) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID162967460
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC3OCCc4ccccc43)C(=O)C12C
InChIInChI=1S/C28H27NO7/c1-13-24(32)22(15(3)30)26-23(25(13)33)28(4)20(36-26)11-18(31)21(27(28)34)14(2)29-12-19-17-8-6-5-7-16(17)9-10-35-19/h5-8,11,19,29,32-33H,9-10,12H2,1-4H3
InChIKeyYEDQZACDTGASLV-UHFFFAOYSA-N
XLogP3.47
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
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

(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163094200
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125123383
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
CID 163090684
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
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
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
N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 163090662

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 162967460) is 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC3OCCc4ccccc43)C(=O)C12C.
What is the InChIKey of 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is YEDQZACDTGASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c1-13-24(32)22(15(3)30)26-23(25(13)33)28(4)20(36-26)11-18(31)21(27(28)34)14(2)29-12-19-17-8-6-5-7-16(17)9-10-35-19/h5-8,11,19,29,32-33H,9-10,12H2,1-4H3.
What are the key properties of 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 489.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 162967460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).