2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione

C16H12O5 — CID 3083575

IUPAC2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione
SMILESCOc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3
InChIKeyNYRXUBDGDSRBGB-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.19
Rot. Bonds1

About 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione

2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione (PubChem CID 3083575) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione
PubChem CID3083575
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione
SMILESCOc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3
InChIKeyNYRXUBDGDSRBGB-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione?
The IUPAC name of 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione (CID 3083575) is 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione.
What is the SMILES notation for 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione?
The canonical SMILES for 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione is COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione?
The InChIKey is NYRXUBDGDSRBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3.
What are the key properties of 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione?
2,8-dihydroxy-1-methoxy-3-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 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 3083575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).