3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione

C25H26O6 — CID 118015511

IUPAC3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione
SMILESCC(=O)Cc1ccc2c(c1O)C(=O)C1=C(C)C3(C)C(O)=C(C(C)=O)C(=O)CC3CC1C2
InChIInChI=1S/C25H26O6/c1-11(26)7-15-6-5-14-8-16-9-17-10-18(28)20(13(3)27)24(31)25(17,4)12(2)19(16)23(30)21(14)22(15)29/h5-6,16-17,29,31H,7-10H2,1-4H3
InChIKeyAZYQKSYHSLMGIJ-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.60
Rot. Bonds3

About 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione

3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione (PubChem CID 118015511) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione.

Molecular Properties

Compound Name3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione
PubChem CID118015511
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione
SMILESCC(=O)Cc1ccc2c(c1O)C(=O)C1=C(C)C3(C)C(O)=C(C(C)=O)C(=O)CC3CC1C2
InChIInChI=1S/C25H26O6/c1-11(26)7-15-6-5-14-8-16-9-17-10-18(28)20(13(3)27)24(31)25(17,4)12(2)19(16)23(30)21(14)22(15)29/h5-6,16-17,29,31H,7-10H2,1-4H3
InChIKeyAZYQKSYHSLMGIJ-UHFFFAOYSA-N
XLogP3.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione?
The IUPAC name of 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione (CID 118015511) is 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione.
What is the SMILES notation for 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione?
The canonical SMILES for 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione is CC(=O)Cc1ccc2c(c1O)C(=O)C1=C(C)C3(C)C(O)=C(C(C)=O)C(=O)CC3CC1C2.
What is the InChIKey of 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione?
The InChIKey is AZYQKSYHSLMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-11(26)7-15-6-5-14-8-16-9-17-10-18(28)20(13(3)27)24(31)25(17,4)12(2)19(16)23(30)21(14)22(15)29/h5-6,16-17,29,31H,7-10H2,1-4H3.
What are the key properties of 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione?
3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione has a molecular weight of 422.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione is sourced from PubChem (CID 118015511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).