8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione

C21H16O6 — CID 11175958

IUPAC8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
SMILESCOc1cc2ccc3c(c2c(OC)c1OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C21H16O6/c1-25-14-9-10-7-8-12-17(15(10)21(27-3)20(14)26-2)19(24)11-5-4-6-13(22)16(11)18(12)23/h4-9,22H,1-3H3
InChIKeyIXEWIYCVJNNLDM-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.35
Rot. Bonds3

About 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione

8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione (PubChem CID 11175958) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
PubChem CID11175958
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
SMILESCOc1cc2ccc3c(c2c(OC)c1OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C21H16O6/c1-25-14-9-10-7-8-12-17(15(10)21(27-3)20(14)26-2)19(24)11-5-4-6-13(22)16(11)18(12)23/h4-9,22H,1-3H3
InChIKeyIXEWIYCVJNNLDM-UHFFFAOYSA-N
XLogP3.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6,7,8-trimethoxynaphthalen-1-ol
CID 15073678
10,11-dimethoxytetracyclo[7.7.1.02,8.013,17]heptadeca-1(16),2(8),3,6,9(17),10,12,14-octaen-5-one
CID 176586497
3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
CID 102245119
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
1,2,3,8-tetramethoxynaphthalene
CID 91328449
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
7-hydroxy-5,6-dimethoxyphenanthrene-1,4-dione
CID 86032430
6-(hydroxymethyl)-2,3,4-trimethoxybenzo[7]annulen-5-one
CID 118359993
5,6,7-trimethoxyphenanthren-2-ol
CID 11997529
2,3,4-trimethoxybenzo[8]annulene-5,6-dione
CID 71411380
6,7,8-trimethoxy-1,3-diphenylnaphthalen-2-ol
CID 102302660
(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione
CID 162816315

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione?
The IUPAC name of 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione (CID 11175958) is 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione?
The canonical SMILES for 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione is COc1cc2ccc3c(c2c(OC)c1OC)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione?
The InChIKey is IXEWIYCVJNNLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c1-25-14-9-10-7-8-12-17(15(10)21(27-3)20(14)26-2)19(24)11-5-4-6-13(22)16(11)18(12)23/h4-9,22H,1-3H3.
What are the key properties of 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione?
8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione has a molecular weight of 364.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 11175958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).