dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate

C24H24O9 — CID 23349622

IUPACdimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
SMILESCOC(=O)CC(Cc1cc(OC)c2c(c1OC)C(=O)c1cccc(OC)c1C2=O)C(=O)OC
InChIInChI=1S/C24H24O9/c1-29-15-8-6-7-14-18(15)22(27)19-16(30-2)10-12(23(32-4)20(19)21(14)26)9-13(24(28)33-5)11-17(25)31-3/h6-8,10,13H,9,11H2,1-5H3
InChIKeyZDBXIBDPZJVYHX-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.38
Rot. Bonds8

About dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate

dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate (PubChem CID 23349622) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
PubChem CID23349622
Molecular FormulaC24H24O9
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Namedimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
SMILESCOC(=O)CC(Cc1cc(OC)c2c(c1OC)C(=O)c1cccc(OC)c1C2=O)C(=O)OC
InChIInChI=1S/C24H24O9/c1-29-15-8-6-7-14-18(15)22(27)19-16(30-2)10-12(23(32-4)20(19)21(14)26)9-13(24(28)33-5)11-17(25)31-3/h6-8,10,13H,9,11H2,1-5H3
InChIKeyZDBXIBDPZJVYHX-UHFFFAOYSA-N
XLogP2.38
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate?
The IUPAC name of dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate (CID 23349622) is dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate.
What is the SMILES notation for dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate?
The canonical SMILES for dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate is COC(=O)CC(Cc1cc(OC)c2c(c1OC)C(=O)c1cccc(OC)c1C2=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate?
The InChIKey is ZDBXIBDPZJVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O9/c1-29-15-8-6-7-14-18(15)22(27)19-16(30-2)10-12(23(32-4)20(19)21(14)26)9-13(24(28)33-5)11-17(25)31-3/h6-8,10,13H,9,11H2,1-5H3.
What are the key properties of dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate?
dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate has a molecular weight of 456.45 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate is sourced from PubChem (CID 23349622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).