7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione

C16H16O6 — CID 14782372

IUPAC7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)CC3
InChIInChI=1S/C16H16O6/c1-16(21)4-3-7-8(6-16)14(19)12-11(13(7)18)9(17)5-10(22-2)15(12)20/h5,18-19,21H,3-4,6H2,1-2H3
InChIKeyBSQLLOVCCCNOPO-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.25
Rot. Bonds1

About 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione

7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione (PubChem CID 14782372) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione.

Molecular Properties

Compound Name7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
PubChem CID14782372
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)CC3
InChIInChI=1S/C16H16O6/c1-16(21)4-3-7-8(6-16)14(19)12-11(13(7)18)9(17)5-10(22-2)15(12)20/h5,18-19,21H,3-4,6H2,1-2H3
InChIKeyBSQLLOVCCCNOPO-UHFFFAOYSA-N
XLogP1.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The IUPAC name of 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione (CID 14782372) is 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione.
What is the SMILES notation for 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The canonical SMILES for 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)CC3.
What is the InChIKey of 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The InChIKey is BSQLLOVCCCNOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-16(21)4-3-7-8(6-16)14(19)12-11(13(7)18)9(17)5-10(22-2)15(12)20/h5,18-19,21H,3-4,6H2,1-2H3.
What are the key properties of 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione has a molecular weight of 304.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione is sourced from PubChem (CID 14782372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).