2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate

C24H22O6 — CID 100940641

IUPAC2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate
SMILESC=C(C)COC(=O)c1c(CC(=C)C)c(O)c2c(c1OC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H22O6/c1-12(2)10-16-17(24(28)30-11-13(3)4)23(29-5)19-18(22(16)27)20(25)14-8-6-7-9-15(14)21(19)26/h6-9,27H,1,3,10-11H2,2,4-5H3
InChIKeyLDJHCYZWSXKRJW-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.03
Rot. Bonds6

About 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate

2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate (PubChem CID 100940641) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate
PubChem CID100940641
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate
SMILESC=C(C)COC(=O)c1c(CC(=C)C)c(O)c2c(c1OC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H22O6/c1-12(2)10-16-17(24(28)30-11-13(3)4)23(29-5)19-18(22(16)27)20(25)14-8-6-7-9-15(14)21(19)26/h6-9,27H,1,3,10-11H2,2,4-5H3
InChIKeyLDJHCYZWSXKRJW-UHFFFAOYSA-N
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate (CID 100940641) is 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate is C=C(C)COC(=O)c1c(CC(=C)C)c(O)c2c(c1OC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LDJHCYZWSXKRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-12(2)10-16-17(24(28)30-11-13(3)4)23(29-5)19-18(22(16)27)20(25)14-8-6-7-9-15(14)21(19)26/h6-9,27H,1,3,10-11H2,2,4-5H3.
What are the key properties of 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate?
2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 100940641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).