1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate

C34H44O5 — CID 129175221

IUPAC1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
SMILESCC(C)(C)CC(C)(CC(C)(C(=O)OCc1c2ccccc2cc2ccccc12)C(C)(C)C)C(=O)OCC1CO1
InChIInChI=1S/C34H44O5/c1-31(2,3)21-33(7,29(35)38-19-25-18-37-25)22-34(8,32(4,5)6)30(36)39-20-28-26-15-11-9-13-23(26)17-24-14-10-12-16-27(24)28/h9-17,25H,18-22H2,1-8H3
InChIKeyYHVYKOWHBPOZSM-UHFFFAOYSA-N
MW532.72 g/mol
LogP7.86
Rot. Bonds9

About 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate

1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate (PubChem CID 129175221) has the molecular formula C34H44O5 and a molecular weight of 532.72 g/mol. Its IUPAC name is 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
PubChem CID129175221
Molecular FormulaC34H44O5
Molecular Weight532.72 g/mol
Exact Mass532.32
IUPAC Name1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
SMILESCC(C)(C)CC(C)(CC(C)(C(=O)OCc1c2ccccc2cc2ccccc12)C(C)(C)C)C(=O)OCC1CO1
InChIInChI=1S/C34H44O5/c1-31(2,3)21-33(7,29(35)38-19-25-18-37-25)22-34(8,32(4,5)6)30(36)39-20-28-26-15-11-9-13-23(26)17-24-14-10-12-16-27(24)28/h9-17,25H,18-22H2,1-8H3
InChIKeyYHVYKOWHBPOZSM-UHFFFAOYSA-N
XLogP7.86
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate (CID 129175221) is 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate is CC(C)(C)CC(C)(CC(C)(C(=O)OCc1c2ccccc2cc2ccccc12)C(C)(C)C)C(=O)OCC1CO1.
What is the InChIKey of 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate?
The InChIKey is YHVYKOWHBPOZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O5/c1-31(2,3)21-33(7,29(35)38-19-25-18-37-25)22-34(8,32(4,5)6)30(36)39-20-28-26-15-11-9-13-23(26)17-24-14-10-12-16-27(24)28/h9-17,25H,18-22H2,1-8H3.
What are the key properties of 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate?
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate has a molecular weight of 532.72 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate is sourced from PubChem (CID 129175221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).