4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate

C37H54O7 — CID 59593656

IUPAC4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)c1ccccc1)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC)C(=O)OCC1CO1
InChIInChI=1S/C37H54O7/c1-8-35(4,32(39)43-20-26-19-42-26)22-37(6,31(38)41-7)23-36(5,21-34(2,3)25-13-10-9-11-14-25)33(40)44-30-18-24-17-29(30)28-16-12-15-27(24)28/h9-11,13-14,24,26-30H,8,12,15-23H2,1-7H3
InChIKeyOGFIRRWDYJHQFP-UHFFFAOYSA-N
MW610.83 g/mol
LogP7.05
Rot. Bonds14

About 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate

4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate (PubChem CID 59593656) has the molecular formula C37H54O7 and a molecular weight of 610.83 g/mol. Its IUPAC name is 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate
PubChem CID59593656
Molecular FormulaC37H54O7
Molecular Weight610.83 g/mol
Exact Mass610.39
IUPAC Name4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)c1ccccc1)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC)C(=O)OCC1CO1
InChIInChI=1S/C37H54O7/c1-8-35(4,32(39)43-20-26-19-42-26)22-37(6,31(38)41-7)23-36(5,21-34(2,3)25-13-10-9-11-14-25)33(40)44-30-18-24-17-29(30)28-16-12-15-27(24)28/h9-11,13-14,24,26-30H,8,12,15-23H2,1-7H3
InChIKeyOGFIRRWDYJHQFP-UHFFFAOYSA-N
XLogP7.05
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate?
The IUPAC name of 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate (CID 59593656) is 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate?
The canonical SMILES for 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(C)c1ccccc1)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC)C(=O)OCC1CO1.
What is the InChIKey of 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate?
The InChIKey is OGFIRRWDYJHQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O7/c1-8-35(4,32(39)43-20-26-19-42-26)22-37(6,31(38)41-7)23-36(5,21-34(2,3)25-13-10-9-11-14-25)33(40)44-30-18-24-17-29(30)28-16-12-15-27(24)28/h9-11,13-14,24,26-30H,8,12,15-23H2,1-7H3.
What are the key properties of 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate?
4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate has a molecular weight of 610.83 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7,9-tetramethyl-9-phenyldecane-2,4,6-tricarboxylate is sourced from PubChem (CID 59593656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).