8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate

C55H61NO11 — CID 59921372

IUPAC8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate
SMILESCCC(C)(CC(C)(CCC(CC(C)C(=O)OCCON=Cc1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCCC1CO1)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C55H61NO11/c1-5-54(3,52(60)66-35-49-46-20-12-8-16-40(46)32-41-17-9-13-21-47(41)49)36-55(4,53(61)64-26-23-43-34-65-43)24-22-42(51(59)62-27-25-57)30-37(2)50(58)63-28-29-67-56-33-48-44-18-10-6-14-38(44)31-39-15-7-11-19-45(39)48/h6-21,31-33,37,42-43,57H,5,22-30,34-36H2,1-4H3
InChIKeySXYRQLIAEIYABU-UHFFFAOYSA-N
MW912.09 g/mol
LogP10.04
Rot. Bonds24

About 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate

8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate (PubChem CID 59921372) has the molecular formula C55H61NO11 and a molecular weight of 912.09 g/mol. Its IUPAC name is 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate.

Molecular Properties

Compound Name8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate
PubChem CID59921372
Molecular FormulaC55H61NO11
Molecular Weight912.09 g/mol
Exact Mass911.42
IUPAC Name8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate
SMILESCCC(C)(CC(C)(CCC(CC(C)C(=O)OCCON=Cc1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCCC1CO1)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C55H61NO11/c1-5-54(3,52(60)66-35-49-46-20-12-8-16-40(46)32-41-17-9-13-21-47(41)49)36-55(4,53(61)64-26-23-43-34-65-43)24-22-42(51(59)62-27-25-57)30-37(2)50(58)63-28-29-67-56-33-48-44-18-10-6-14-38(44)31-39-15-7-11-19-45(39)48/h6-21,31-33,37,42-43,57H,5,22-30,34-36H2,1-4H3
InChIKeySXYRQLIAEIYABU-UHFFFAOYSA-N
XLogP10.04
TPSA159.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.09
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 59063122
1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 18335216
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 164793550
9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate
CID 172916457
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59974841
1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate
CID 131972240
1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20577546
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
1-O-(anthracen-9-ylmethyl) 5-O-butyl 2-ethyl-2,4-dimethylpentanedioate;5-O-(anthracen-9-ylmethyl) 3-O-butyl 1-O-(2-hydroxyethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;(4-butan-2-ylphenyl) acetate;1-O-[2-(butylcarbamoyloxy)ethyl] 5-O-(2-hydroxyethyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-butyl 5-O-(2-hydroxyethyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;2-hydroxyethyl 4-(4-acetyloxyphenyl)-2-methyl-6-phenyloctanoate;(2-hydroxy-3-phenoxypropyl) 4-(4-acetyloxyphenyl)-2-methyl-6-phenyloctanoate
CID 164986656
2-hydroxyethyl 2-methyl-4-naphthalen-2-ylhexanoate
CID 162466314

Frequently Asked Questions

What is the IUPAC name of 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate?
The IUPAC name of 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate (CID 59921372) is 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate.
What is the SMILES notation for 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate?
The canonical SMILES for 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate is CCC(C)(CC(C)(CCC(CC(C)C(=O)OCCON=Cc1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCCC1CO1)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate?
The InChIKey is SXYRQLIAEIYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61NO11/c1-5-54(3,52(60)66-35-49-46-20-12-8-16-40(46)32-41-17-9-13-21-47(41)49)36-55(4,53(61)64-26-23-43-34-65-43)24-22-42(51(59)62-27-25-57)30-37(2)50(58)63-28-29-67-56-33-48-44-18-10-6-14-38(44)31-39-15-7-11-19-45(39)48/h6-21,31-33,37,42-43,57H,5,22-30,34-36H2,1-4H3.
What are the key properties of 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate?
8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate has a molecular weight of 912.09 g/mol, XLogP of 10.04, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate is sourced from PubChem (CID 59921372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).