5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C35H44O7 — CID 129174162

IUPAC5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCOC(=O)C(C)(CC(C)(C)C(=O)OCC1CO1)CC(C)(CC)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C35H44O7/c1-7-17-39-32(38)35(6,22-33(3,4)30(36)41-20-26-19-40-26)23-34(5,8-2)31(37)42-21-29-27-15-11-9-13-24(27)18-25-14-10-12-16-28(25)29/h9-16,18,26H,7-8,17,19-23H2,1-6H3
InChIKeyDKIZFHQFBHETMC-UHFFFAOYSA-N
MW576.73 g/mol
LogP7.16
Rot. Bonds14

About 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 129174162) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID129174162
Molecular FormulaC35H44O7
Molecular Weight576.73 g/mol
Exact Mass576.31
IUPAC Name5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCOC(=O)C(C)(CC(C)(C)C(=O)OCC1CO1)CC(C)(CC)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C35H44O7/c1-7-17-39-32(38)35(6,22-33(3,4)30(36)41-20-26-19-40-26)23-34(5,8-2)31(37)42-21-29-27-15-11-9-13-24(27)18-25-14-10-12-16-28(25)29/h9-16,18,26H,7-8,17,19-23H2,1-6H3
InChIKeyDKIZFHQFBHETMC-UHFFFAOYSA-N
XLogP7.16
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 164793550
1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59974841
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
3-O-tert-butyl 1-O-(oxiran-2-ylmethyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726392
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
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 157331188
5-O-(3-hydroxypropyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59113789

Frequently Asked Questions

What is the IUPAC name of 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 129174162) is 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCOC(=O)C(C)(CC(C)(C)C(=O)OCC1CO1)CC(C)(CC)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is DKIZFHQFBHETMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O7/c1-7-17-39-32(38)35(6,22-33(3,4)30(36)41-20-26-19-40-26)23-34(5,8-2)31(37)42-21-29-27-15-11-9-13-24(27)18-25-14-10-12-16-28(25)29/h9-16,18,26H,7-8,17,19-23H2,1-6H3.
What are the key properties of 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 576.73 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 129174162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).