2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione

C17H14O7 — CID 91370170

IUPAC2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
SMILESCOCc1c(O)c(O)cc2c1C(=O)c1c(O)cc(OC)cc1C2=O
InChIInChI=1S/C17H14O7/c1-23-6-10-13-9(5-12(19)16(10)21)15(20)8-3-7(24-2)4-11(18)14(8)17(13)22/h3-5,18-19,21H,6H2,1-2H3
InChIKeyVDSVWRHSAHWEKJ-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.73
Rot. Bonds3

About 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione

2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione (PubChem CID 91370170) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
PubChem CID91370170
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
SMILESCOCc1c(O)c(O)cc2c1C(=O)c1c(O)cc(OC)cc1C2=O
InChIInChI=1S/C17H14O7/c1-23-6-10-13-9(5-12(19)16(10)21)15(20)8-3-7(24-2)4-11(18)14(8)17(13)22/h3-5,18-19,21H,6H2,1-2H3
InChIKeyVDSVWRHSAHWEKJ-UHFFFAOYSA-N
XLogP1.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
CID 71481936
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
CID 71460048
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
CID 71461748
1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
CID 71506089
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817

Frequently Asked Questions

What is the IUPAC name of 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione?
The IUPAC name of 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione (CID 91370170) is 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione?
The canonical SMILES for 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione is COCc1c(O)c(O)cc2c1C(=O)c1c(O)cc(OC)cc1C2=O.
What is the InChIKey of 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione?
The InChIKey is VDSVWRHSAHWEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-23-6-10-13-9(5-12(19)16(10)21)15(20)8-3-7(24-2)4-11(18)14(8)17(13)22/h3-5,18-19,21H,6H2,1-2H3.
What are the key properties of 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione?
2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione has a molecular weight of 330.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 91370170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).