3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione

C16H12O5 — CID 90723068

IUPAC3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
SMILESCOc1cc2c(cc1O)C(=O)c1cc(CO)ccc1C2=O
InChIInChI=1S/C16H12O5/c1-21-14-6-12-11(5-13(14)18)16(20)10-4-8(7-17)2-3-9(10)15(12)19/h2-6,17-18H,7H2,1H3
InChIKeyJARIMYFRGJBNSQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.67
Rot. Bonds2

About 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione

3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione (PubChem CID 90723068) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
PubChem CID90723068
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
SMILESCOc1cc2c(cc1O)C(=O)c1cc(CO)ccc1C2=O
InChIInChI=1S/C16H12O5/c1-21-14-6-12-11(5-13(14)18)16(20)10-4-8(7-17)2-3-9(10)15(12)19/h2-6,17-18H,7H2,1H3
InChIKeyJARIMYFRGJBNSQ-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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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Related Compounds

2,6-bis(hydroxymethyl)anthracene-9,10-dione
CID 68533927
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
4-(hydroxymethyl)-2-methoxyphenol;3-methyl-1-(3-methylbutoxy)butane
CID 66731296
4-(hydroxymethyl)-2-methoxyphenol;1-propoxypropane
CID 66600810
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
2,6-diethylanthracene-9,10-dione
CID 130464580
[8-(hydroxymethyl)-5-oxodibenzothiophen-2-yl]methanol
CID 91174117

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione (CID 90723068) is 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione is COc1cc2c(cc1O)C(=O)c1cc(CO)ccc1C2=O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione?
The InChIKey is JARIMYFRGJBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-21-14-6-12-11(5-13(14)18)16(20)10-4-8(7-17)2-3-9(10)15(12)19/h2-6,17-18H,7H2,1H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione?
3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione has a molecular weight of 284.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione is sourced from PubChem (CID 90723068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).