copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)

C36H32CuO14 — CID 71300508

IUPACcopper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O.CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O.[Cu]
InChIInChI=1S/2C18H16O7.Cu/c2*1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h2*5,21-23H,1-4H3;
InChIKeyBTVYZMGEOXXCMC-UHFFFAOYSA-N
MW752.18 g/mol
LogP4.25
Rot. Bonds4

About copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)

copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one) (PubChem CID 71300508) has the molecular formula C36H32CuO14 and a molecular weight of 752.18 g/mol. Its IUPAC name is copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one).

Molecular Properties

Compound Namecopper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
PubChem CID71300508
Molecular FormulaC36H32CuO14
Molecular Weight752.18 g/mol
Exact Mass751.11
IUPAC Namecopper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O.CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O.[Cu]
InChIInChI=1S/2C18H16O7.Cu/c2*1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h2*5,21-23H,1-4H3;
InChIKeyBTVYZMGEOXXCMC-UHFFFAOYSA-N
XLogP4.25
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.18
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one
CID 155567890
(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one
CID 10736339
(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
CID 118721728
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 10019578
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
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-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
Usnicacidsodium
CID 87964517
(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one
CID 10788945
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347

Frequently Asked Questions

What is the IUPAC name of copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)?
The IUPAC name of copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one) (CID 71300508) is copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one).
What is the SMILES notation for copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)?
The canonical SMILES for copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one) is CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O.CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O.[Cu].
What is the InChIKey of copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)?
The InChIKey is BTVYZMGEOXXCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16O7.Cu/c2*1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h2*5,21-23H,1-4H3;.
What are the key properties of copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)?
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one) has a molecular weight of 752.18 g/mol, XLogP of 4.25, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one) is sourced from PubChem (CID 71300508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).