2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione

C19H16O6 — CID 67808415

IUPAC2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
SMILESCOc1ccc2c(c1)C(=O)c1c(cc(CO)c3c1CC(O)C3O)C2=O
InChIInChI=1S/C19H16O6/c1-25-9-2-3-10-11(5-9)18(23)16-12-6-14(21)19(24)15(12)8(7-20)4-13(16)17(10)22/h2-5,14,19-21,24H,6-7H2,1H3
InChIKeyAWLLWNWTSDWKLC-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.91
Rot. Bonds2

About 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione

2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione (PubChem CID 67808415) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione.

Molecular Properties

Compound Name2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
PubChem CID67808415
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
SMILESCOc1ccc2c(c1)C(=O)c1c(cc(CO)c3c1CC(O)C3O)C2=O
InChIInChI=1S/C19H16O6/c1-25-9-2-3-10-11(5-9)18(23)16-12-6-14(21)19(24)15(12)8(7-20)4-13(16)17(10)22/h2-5,14,19-21,24H,6-7H2,1H3
InChIKeyAWLLWNWTSDWKLC-UHFFFAOYSA-N
XLogP0.91
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate
CID 19000697
[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid
CID 19000665
[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate
CID 19000563
(2,3-dihydroxy-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl)methyl carbamate
CID 54383146
[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate
CID 19000615
(2Z)-2-(hydroxymethylidene)-5-methoxyindene-1,3-dione
CID 23147999
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70396475
10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione
CID 10742987
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
4-(hydroxymethyl)-1-[4-[2-(hydroxymethyl)-4-methoxyphenyl]phenyl]pyrrolidin-2-one
CID 136553196
2-methoxy-6-methylfluoren-9-one
CID 169198654

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione?
The IUPAC name of 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione (CID 67808415) is 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione.
What is the SMILES notation for 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione?
The canonical SMILES for 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione is COc1ccc2c(c1)C(=O)c1c(cc(CO)c3c1CC(O)C3O)C2=O.
What is the InChIKey of 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione?
The InChIKey is AWLLWNWTSDWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-25-9-2-3-10-11(5-9)18(23)16-12-6-14(21)19(24)15(12)8(7-20)4-13(16)17(10)22/h2-5,14,19-21,24H,6-7H2,1H3.
What are the key properties of 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione?
2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione has a molecular weight of 340.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione is sourced from PubChem (CID 67808415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).