5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde

C16H10O6 — CID 139659317

IUPAC5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
SMILESCOc1ccc(C=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-10-5-2-7(6-17)11-14(10)16(21)13-9(19)4-3-8(18)12(13)15(11)20/h2-6,18-19H,1H3
InChIKeyMGLDMZCHZPFFEA-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.69
Rot. Bonds2

About 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde

5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde (PubChem CID 139659317) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde.

Molecular Properties

Compound Name5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
PubChem CID139659317
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
SMILESCOc1ccc(C=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-10-5-2-7(6-17)11-14(10)16(21)13-9(19)4-3-8(18)12(13)15(11)20/h2-6,18-19H,1H3
InChIKeyMGLDMZCHZPFFEA-UHFFFAOYSA-N
XLogP1.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
5-methoxy-4,9-dioxobenzo[f][1]benzofuran-8-carbaldehyde
CID 10491256
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
8-hydroxy-11-methoxy-3-methylnaphtho[2,3-c]isochromene-5,7,12-trione
CID 70548578
2-(2,6-dimethoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
CID 22633129
2-(2-formyl-5-hydroxyphenyl)-4-hydroxy-3-methoxybenzaldehyde
CID 141256156
(6-formyl-3-hydroxy-2-methoxyphenyl)phosphonic acid
CID 21125891
9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134936652
(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 139070877
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
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
The IUPAC name of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde (CID 139659317) is 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde.
What is the SMILES notation for 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
The canonical SMILES for 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde is COc1ccc(C=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
The InChIKey is MGLDMZCHZPFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c1-22-10-5-2-7(6-17)11-14(10)16(21)13-9(19)4-3-8(18)12(13)15(11)20/h2-6,18-19H,1H3.
What are the key properties of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde has a molecular weight of 298.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde is sourced from PubChem (CID 139659317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).