5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C32H40O7 — CID 164793550

IUPAC5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H40O7/c1-7-31(4,21-32(5,28(35)37-6)20-30(2,3)27(34)38-17-16-33)29(36)39-19-26-24-14-10-8-12-22(24)18-23-13-9-11-15-25(23)26/h8-15,18,33H,7,16-17,19-21H2,1-6H3
InChIKeyBJVMLPLWCXBRDI-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.97
Rot. Bonds12

About 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 164793550) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID164793550
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H40O7/c1-7-31(4,21-32(5,28(35)37-6)20-30(2,3)27(34)38-17-16-33)29(36)39-19-26-24-14-10-8-12-22(24)18-23-13-9-11-15-25(23)26/h8-15,18,33H,7,16-17,19-21H2,1-6H3
InChIKeyBJVMLPLWCXBRDI-UHFFFAOYSA-N
XLogP5.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59974841
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-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 59063122
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
1-O-(2-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
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
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707

Frequently Asked Questions

What is the IUPAC name of 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 164793550) is 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is BJVMLPLWCXBRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O7/c1-7-31(4,21-32(5,28(35)37-6)20-30(2,3)27(34)38-17-16-33)29(36)39-19-26-24-14-10-8-12-22(24)18-23-13-9-11-15-25(23)26/h8-15,18,33H,7,16-17,19-21H2,1-6H3.
What are the key properties of 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 536.67 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 164793550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).