(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one

C24H22N2O6 — CID 10788945

IUPAC(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one
SMILESCC(=O)C1=C(NNc2ccccc2)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIInChI=1S/C24H22N2O6/c1-11-20(30)18(13(3)28)22-19(21(11)31)24(4)16(32-22)10-15(29)17(12(2)27)23(24)26-25-14-8-6-5-7-9-14/h5-10,25-26,30-31H,1-4H3/t24-/m1/s1
InChIKeyBXDSZDQLOHDPCF-XMMPIXPASA-N
MW434.45 g/mol
LogP3.19
Rot. Bonds5

About (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one

(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one (PubChem CID 10788945) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one.

Molecular Properties

Compound Name(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one
PubChem CID10788945
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one
SMILESCC(=O)C1=C(NNc2ccccc2)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIInChI=1S/C24H22N2O6/c1-11-20(30)18(13(3)28)22-19(21(11)31)24(4)16(32-22)10-15(29)17(12(2)27)23(24)26-25-14-8-6-5-7-9-14/h5-10,25-26,30-31H,1-4H3/t24-/m1/s1
InChIKeyBXDSZDQLOHDPCF-XMMPIXPASA-N
XLogP3.19
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71461477
(2E,9bR)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71454291
(2E,9bS)-6-acetyl-2-[1-(3-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71454292
(R,E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-(1-(phenylamino)ethylidene)dibenzo[b,d]furan-1,3(2H,9bH)-dione
CID 110207923
(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 132577627
(2E)-6-acetyl-2-[1-(3-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 132577626
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-hydroxy-2,6-dimethylanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 153525028
(2E,9bR)-6-acetyl-2-[1-(3,5-ditert-butyl-4-hydroxyanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 153525036
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxy-5-methylanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 153525048
(2E,9bR)-6-acetyl-2-[1-(3-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71461480
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione
CID 162643173
(2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 162649504

Frequently Asked Questions

What is the IUPAC name of (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one?
The IUPAC name of (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one (CID 10788945) is (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one.
What is the SMILES notation for (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one?
The canonical SMILES for (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one is CC(=O)C1=C(NNc2ccccc2)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12.
What is the InChIKey of (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one?
The InChIKey is BXDSZDQLOHDPCF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22N2O6/c1-11-20(30)18(13(3)28)22-19(21(11)31)24(4)16(32-22)10-15(29)17(12(2)27)23(24)26-25-14-8-6-5-7-9-14/h5-10,25-26,30-31H,1-4H3/t24-/m1/s1.
What are the key properties of (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one?
(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one has a molecular weight of 434.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1-(2-phenylhydrazinyl)dibenzofuran-3-one is sourced from PubChem (CID 10788945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).