8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione

C17H14O6 — CID 95931046

IUPAC8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
SMILESCOc1cc(CO)cc2c1C(=O)c1c(O)ccc(OC)c1C2=O
InChIInChI=1S/C17H14O6/c1-22-11-4-3-10(19)14-15(11)16(20)9-5-8(7-18)6-12(23-2)13(9)17(14)21/h3-6,18-19H,7H2,1-2H3
InChIKeyZVXLDYHQAWTCAC-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.68
Rot. Bonds3

About 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione

8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione (PubChem CID 95931046) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
PubChem CID95931046
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
SMILESCOc1cc(CO)cc2c1C(=O)c1c(O)ccc(OC)c1C2=O
InChIInChI=1S/C17H14O6/c1-22-11-4-3-10(19)14-15(11)16(20)9-5-8(7-18)6-12(23-2)13(9)17(14)21/h3-6,18-19H,7H2,1-2H3
InChIKeyZVXLDYHQAWTCAC-UHFFFAOYSA-N
XLogP1.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
CID 162987368
5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
CID 139659317
3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
CID 90723068
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenol
CID 22669970
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 139070877
3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
CID 102245119

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione?
The IUPAC name of 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione (CID 95931046) is 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione is COc1cc(CO)cc2c1C(=O)c1c(O)ccc(OC)c1C2=O.
What is the InChIKey of 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione?
The InChIKey is ZVXLDYHQAWTCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-22-11-4-3-10(19)14-15(11)16(20)9-5-8(7-18)6-12(23-2)13(9)17(14)21/h3-6,18-19H,7H2,1-2H3.
What are the key properties of 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione?
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione has a molecular weight of 314.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 95931046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).