1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

C45H58O6 — CID 159487445

IUPAC1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)COC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC23CCCC4CCCC(C1C2)C43
InChIInChI=1S/C45H58O6/c1-28(2)25-49-39(46)42(3,4)26-44(7,41(48)51-37-24-45-19-11-15-29-14-10-16-35(38(29)45)36(37)23-45)27-43(5,6)40(47)50-34-18-17-32-20-30-12-8-9-13-31(30)21-33(32)22-34/h8-9,12-13,17-18,20-22,28-29,35-38H,10-11,14-16,19,23-27H2,1-7H3
InChIKeyVBPNAIBHYRTMOZ-UHFFFAOYSA-N
MW694.95 g/mol
LogP10.47
Rot. Bonds11

About 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (PubChem CID 159487445) has the molecular formula C45H58O6 and a molecular weight of 694.95 g/mol. Its IUPAC name is 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
PubChem CID159487445
Molecular FormulaC45H58O6
Molecular Weight694.95 g/mol
Exact Mass694.42
IUPAC Name1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)COC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC23CCCC4CCCC(C1C2)C43
InChIInChI=1S/C45H58O6/c1-28(2)25-49-39(46)42(3,4)26-44(7,41(48)51-37-24-45-19-11-15-29-14-10-16-35(38(29)45)36(37)23-45)27-43(5,6)40(47)50-34-18-17-32-20-30-12-8-9-13-31(30)21-33(32)22-34/h8-9,12-13,17-18,20-22,28-29,35-38H,10-11,14-16,19,23-27H2,1-7H3
InChIKeyVBPNAIBHYRTMOZ-UHFFFAOYSA-N
XLogP10.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (CID 159487445) is 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is CC(C)COC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC23CCCC4CCCC(C1C2)C43.
What is the InChIKey of 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The InChIKey is VBPNAIBHYRTMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O6/c1-28(2)25-49-39(46)42(3,4)26-44(7,41(48)51-37-24-45-19-11-15-29-14-10-16-35(38(29)45)36(37)23-45)27-43(5,6)40(47)50-34-18-17-32-20-30-12-8-9-13-31(30)21-33(32)22-34/h8-9,12-13,17-18,20-22,28-29,35-38H,10-11,14-16,19,23-27H2,1-7H3.
What are the key properties of 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate has a molecular weight of 694.95 g/mol, XLogP of 10.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 159487445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).