3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

C16H12O5 — CID 11580062

IUPAC3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
SMILESCOCc1cc2c(cc1O)C(=O)c1cc(O)ccc1C2=O
InChIInChI=1S/C16H12O5/c1-21-7-8-4-11-13(6-14(8)18)16(20)12-5-9(17)2-3-10(12)15(11)19/h2-6,17-18H,7H2,1H3
InChIKeyBTNISWPIOSAYEQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.02
Rot. Bonds2

About 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione (PubChem CID 11580062) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
PubChem CID11580062
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
SMILESCOCc1cc2c(cc1O)C(=O)c1cc(O)ccc1C2=O
InChIInChI=1S/C16H12O5/c1-21-7-8-4-11-13(6-14(8)18)16(20)12-5-9(17)2-3-10(12)15(11)19/h2-6,17-18H,7H2,1H3
InChIKeyBTNISWPIOSAYEQ-UHFFFAOYSA-N
XLogP2.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.02
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 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione?
The IUPAC name of 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione (CID 11580062) is 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione?
The canonical SMILES for 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione is COCc1cc2c(cc1O)C(=O)c1cc(O)ccc1C2=O.
What is the InChIKey of 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione?
The InChIKey is BTNISWPIOSAYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-21-7-8-4-11-13(6-14(8)18)16(20)12-5-9(17)2-3-10(12)15(11)19/h2-6,17-18H,7H2,1H3.
What are the key properties of 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione?
3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione has a molecular weight of 284.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 11580062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).