1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione

C24H18O8 — CID 11729754

IUPAC1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
SMILESCOc1cc(O)c(C(C)=O)c(O)c1-c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C24H18O8/c1-9-7-13(27)19-21(22(29)11-5-4-6-12(26)18(11)24(19)31)16(9)20-15(32-3)8-14(28)17(10(2)25)23(20)30/h4-8,26-28,30H,1-3H3
InChIKeyYSWIJPRDSZZOMY-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.47
Rot. Bonds3

About 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione

1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione (PubChem CID 11729754) has the molecular formula C24H18O8 and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
PubChem CID11729754
Molecular FormulaC24H18O8
Molecular Weight434.40 g/mol
Exact Mass434.10
IUPAC Name1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
SMILESCOc1cc(O)c(C(C)=O)c(O)c1-c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C24H18O8/c1-9-7-13(27)19-21(22(29)11-5-4-6-12(26)18(11)24(19)31)16(9)20-15(32-3)8-14(28)17(10(2)25)23(20)30/h4-8,26-28,30H,1-3H3
InChIKeyYSWIJPRDSZZOMY-UHFFFAOYSA-N
XLogP3.47
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione?
The IUPAC name of 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione (CID 11729754) is 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione is COc1cc(O)c(C(C)=O)c(O)c1-c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione?
The InChIKey is YSWIJPRDSZZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O8/c1-9-7-13(27)19-21(22(29)11-5-4-6-12(26)18(11)24(19)31)16(9)20-15(32-3)8-14(28)17(10(2)25)23(20)30/h4-8,26-28,30H,1-3H3.
What are the key properties of 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione?
1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione has a molecular weight of 434.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 11729754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).