6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione

C16H12O5 — CID 86142829

IUPAC6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
SMILESCOc1c(C)ccc2c1C(=O)c1cc(O)c(O)cc1C2=O
InChIInChI=1S/C16H12O5/c1-7-3-4-8-13(16(7)21-2)15(20)10-6-12(18)11(17)5-9(10)14(8)19/h3-6,17-18H,1-2H3
InChIKeyAWTFBLZFPPBBCI-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.19
Rot. Bonds1

About 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione

6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione (PubChem CID 86142829) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
PubChem CID86142829
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
SMILESCOc1c(C)ccc2c1C(=O)c1cc(O)c(O)cc1C2=O
InChIInChI=1S/C16H12O5/c1-7-3-4-8-13(16(7)21-2)15(20)10-6-12(18)11(17)5-9(10)14(8)19/h3-6,17-18H,1-2H3
InChIKeyAWTFBLZFPPBBCI-UHFFFAOYSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Alizarin
CID 6293
Calycosin
CID 5280448
Physcion
CID 10639
Quinalizarin
CID 5004
3',4',7-Trihydroxyisoflavone
CID 5284648
4'-Methoxy-3',5,7-trihydroxyisoflavone
CID 5281803
Menbutone
CID 71818
Orobol
CID 5281801
Isoangustone A
CID 21591148
Aurantioobtusin
CID 155011
1,4-Dimethoxyanthraquinone
CID 266054
Damnacanthal
CID 2948

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione?
The IUPAC name of 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione (CID 86142829) is 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione is COc1c(C)ccc2c1C(=O)c1cc(O)c(O)cc1C2=O.
What is the InChIKey of 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione?
The InChIKey is AWTFBLZFPPBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-7-3-4-8-13(16(7)21-2)15(20)10-6-12(18)11(17)5-9(10)14(8)19/h3-6,17-18H,1-2H3.
What are the key properties of 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione?
6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione has a molecular weight of 284.27 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 86142829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).