6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione

C27H27NO6 — CID 163089864

IUPAC6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3ccccc3)C(=O)C12C
InChIInChI=1S/C27H27NO6/c1-14-23(31)21(16(3)29)25-22(24(14)32)27(4)19(34-25)13-18(30)20(26(27)33)15(2)28-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13,28,31-32H,8,11-12H2,1-4H3
InChIKeyWSYBBOKEKJDOHN-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.79
Rot. Bonds6

About 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione (PubChem CID 163089864) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
PubChem CID163089864
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3ccccc3)C(=O)C12C
InChIInChI=1S/C27H27NO6/c1-14-23(31)21(16(3)29)25-22(24(14)32)27(4)19(34-25)13-18(30)20(26(27)33)15(2)28-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13,28,31-32H,8,11-12H2,1-4H3
InChIKeyWSYBBOKEKJDOHN-UHFFFAOYSA-N
XLogP3.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135412
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135381
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206553
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 110206584
(2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207263
(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
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione
CID 163090529
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
CID 171135541
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

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione (CID 163089864) is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3ccccc3)C(=O)C12C.
What is the InChIKey of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione?
The InChIKey is WSYBBOKEKJDOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-14-23(31)21(16(3)29)25-22(24(14)32)27(4)19(34-25)13-18(30)20(26(27)33)15(2)28-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13,28,31-32H,8,11-12H2,1-4H3.
What are the key properties of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione?
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione has a molecular weight of 461.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 163089864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).