9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate

C22H18O6 — CID 88949583

IUPAC9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate
SMILESCOC(=O)c1c2ccccc2c(C(=O)OC2CCCOC2=O)c2ccccc12
InChIInChI=1S/C22H18O6/c1-26-21(24)18-13-7-2-4-9-15(13)19(16-10-5-3-8-14(16)18)22(25)28-17-11-6-12-27-20(17)23/h2-5,7-10,17H,6,11-12H2,1H3
InChIKeyBBIFMMUOYGRGQA-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.64
Rot. Bonds3

About 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate

9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate (PubChem CID 88949583) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate.

Molecular Properties

Compound Name9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate
PubChem CID88949583
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate
SMILESCOC(=O)c1c2ccccc2c(C(=O)OC2CCCOC2=O)c2ccccc12
InChIInChI=1S/C22H18O6/c1-26-21(24)18-13-7-2-4-9-15(13)19(16-10-5-3-8-14(16)18)22(25)28-17-11-6-12-27-20(17)23/h2-5,7-10,17H,6,11-12H2,1H3
InChIKeyBBIFMMUOYGRGQA-UHFFFAOYSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 6437076
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CID 11818168
Ethyl 2-naphthoate
CID 76363
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
Methyl 9-anthracenecarboxylate
CID 98905
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
6-[2-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]naphthalene-2-carboxylic acid
CID 121474361
2-Acetoxymethylanthraquinone
CID 15440026
3,3-Diphenyl-1H,3H-naphtho(1,8-cd)pyran-1-one
CID 290624
Diethylhexyl 2,6-naphthalate
CID 9954918
9-Anthracenecarboxylic acid, (triethoxysilyl)methyl ester
CID 12991882

Frequently Asked Questions

What is the IUPAC name of 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate?
The IUPAC name of 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate (CID 88949583) is 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate.
What is the SMILES notation for 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate?
The canonical SMILES for 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate is COC(=O)c1c2ccccc2c(C(=O)OC2CCCOC2=O)c2ccccc12.
What is the InChIKey of 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate?
The InChIKey is BBIFMMUOYGRGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-26-21(24)18-13-7-2-4-9-15(13)19(16-10-5-3-8-14(16)18)22(25)28-17-11-6-12-27-20(17)23/h2-5,7-10,17H,6,11-12H2,1H3.
What are the key properties of 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate?
9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate is sourced from PubChem (CID 88949583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).