9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one

C17H18O4 — CID 11243134

IUPAC9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one
SMILESCOc1cc(C)cc2c(O)c3c(c(O)c12)C(=O)CC(C)C3
InChIInChI=1S/C17H18O4/c1-8-4-10-14(12(18)6-8)17(20)15-11(16(10)19)5-9(2)7-13(15)21-3/h5,7-8,19-20H,4,6H2,1-3H3
InChIKeyXNORBCCPBPOREQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.33
Rot. Bonds1

About 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one

9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one (PubChem CID 11243134) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

Compound Name9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one
PubChem CID11243134
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one
SMILESCOc1cc(C)cc2c(O)c3c(c(O)c12)C(=O)CC(C)C3
InChIInChI=1S/C17H18O4/c1-8-4-10-14(12(18)6-8)17(20)15-11(16(10)19)5-9(2)7-13(15)21-3/h5,7-8,19-20H,4,6H2,1-3H3
InChIKeyXNORBCCPBPOREQ-UHFFFAOYSA-N
XLogP3.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one?
The IUPAC name of 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one (CID 11243134) is 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one.
What is the SMILES notation for 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one?
The canonical SMILES for 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one is COc1cc(C)cc2c(O)c3c(c(O)c12)C(=O)CC(C)C3.
What is the InChIKey of 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one?
The InChIKey is XNORBCCPBPOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-8-4-10-14(12(18)6-8)17(20)15-11(16(10)19)5-9(2)7-13(15)21-3/h5,7-8,19-20H,4,6H2,1-3H3.
What are the key properties of 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one?
9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 286.33 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 11243134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).