2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

C24H18O9 — CID 162801086

IUPAC2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILESCOc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C24H18O9/c1-9(26)16-14(28)7-15(29)20(24(16)33-2)17-10(8-25)6-12-19(22(17)31)23(32)18-11(21(12)30)4-3-5-13(18)27/h3-7,25,27-29,31H,8H2,1-2H3
InChIKeyACQLGCBPWJFPIM-UHFFFAOYSA-N
MW450.40 g/mol
LogP2.65
Rot. Bonds4

About 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione (PubChem CID 162801086) has the molecular formula C24H18O9 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
PubChem CID162801086
Molecular FormulaC24H18O9
Molecular Weight450.40 g/mol
Exact Mass450.10
IUPAC Name2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILESCOc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C24H18O9/c1-9(26)16-14(28)7-15(29)20(24(16)33-2)17-10(8-25)6-12-19(22(17)31)23(32)18-11(21(12)30)4-3-5-13(18)27/h3-7,25,27-29,31H,8H2,1-2H3
InChIKeyACQLGCBPWJFPIM-UHFFFAOYSA-N
XLogP2.65
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
The IUPAC name of 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione (CID 162801086) is 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
The canonical SMILES for 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione is COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
The InChIKey is ACQLGCBPWJFPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O9/c1-9(26)16-14(28)7-15(29)20(24(16)33-2)17-10(8-25)6-12-19(22(17)31)23(32)18-11(21(12)30)4-3-5-13(18)27/h3-7,25,27-29,31H,8H2,1-2H3.
What are the key properties of 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione has a molecular weight of 450.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 162801086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).