1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione

C22H18O6 — CID 11749261

IUPAC1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
SMILESCOCOc1ccc(OC)c2c1C(=O)c1c(ccc3cc(C)cc(O)c13)C2=O
InChIInChI=1S/C22H18O6/c1-11-8-12-4-5-13-18(17(12)14(23)9-11)22(25)20-16(28-10-26-2)7-6-15(27-3)19(20)21(13)24/h4-9,23H,10H2,1-3H3
InChIKeyOAYBRIDJPHXUJY-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.62
Rot. Bonds4

About 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione

1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 11749261) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID11749261
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
SMILESCOCOc1ccc(OC)c2c1C(=O)c1c(ccc3cc(C)cc(O)c13)C2=O
InChIInChI=1S/C22H18O6/c1-11-8-12-4-5-13-18(17(12)14(23)9-11)22(25)20-16(28-10-26-2)7-6-15(27-3)19(20)21(13)24/h4-9,23H,10H2,1-3H3
InChIKeyOAYBRIDJPHXUJY-UHFFFAOYSA-N
XLogP3.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,5,10-trihydroxy-9-methoxy-2-methylbenzo[a]fluoren-11-one
CID 141413725
8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
CID 11175958
2-(methoxymethoxy)-1-[2-(methoxymethoxy)-6-methylnaphthalen-1-yl]-6-methylnaphthalene
CID 142064515
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319
1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione
CID 102138995
2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile
CID 163493990
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
7-hydroxy-2-methoxy-1,6-dimethylanthracene-9,10-dione
CID 156783023
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
1-[1-hydroxy-7-(8-hydroxy-1-methoxy-6-methylnaphthalen-2-yl)-8-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 14235945
(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 139070877

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione (CID 11749261) is 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione is COCOc1ccc(OC)c2c1C(=O)c1c(ccc3cc(C)cc(O)c13)C2=O.
What is the InChIKey of 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is OAYBRIDJPHXUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-11-8-12-4-5-13-18(17(12)14(23)9-11)22(25)20-16(28-10-26-2)7-6-15(27-3)19(20)21(13)24/h4-9,23H,10H2,1-3H3.
What are the key properties of 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione?
1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 378.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 11749261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).