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

C36H52O7 — CID 58142205

IUPAC4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7-trimethyl-9-phenyldecane-2,4,6-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)c1ccccc1)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC)C(=O)OCC1CO1
InChIInChI=1S/C36H52O7/c1-7-34(3,32(38)42-20-26-19-41-26)21-36(5,31(37)40-6)22-35(4,18-23(2)24-12-9-8-10-13-24)33(39)43-30-17-25-16-29(30)28-15-11-14-27(25)28/h8-10,12-13,23,25-30H,7,11,14-22H2,1-6H3
InChIKeyOMGMXZOINXNRSF-UHFFFAOYSA-N
MW596.81 g/mol
LogP6.87
Rot. Bonds14

About 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7-trimethyl-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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate (PubChem CID 58142205) has the molecular formula C36H52O7 and a molecular weight of 596.81 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-trimethyl-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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate
PubChem CID58142205
Molecular FormulaC36H52O7
Molecular Weight596.81 g/mol
Exact Mass596.37
IUPAC Name4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7-trimethyl-9-phenyldecane-2,4,6-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)c1ccccc1)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC)C(=O)OCC1CO1
InChIInChI=1S/C36H52O7/c1-7-34(3,32(38)42-20-26-19-41-26)21-36(5,31(37)40-6)22-35(4,18-23(2)24-12-9-8-10-13-24)33(39)43-30-17-25-16-29(30)28-15-11-14-27(25)28/h8-10,12-13,23,25-30H,7,11,14-22H2,1-6H3
InChIKeyOMGMXZOINXNRSF-UHFFFAOYSA-N
XLogP6.87
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 56.87
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-trimethyl-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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate (CID 58142205) is 4-O-methyl 2-O-(oxiran-2-ylmethyl) 6-O-(8-tricyclo[5.2.1.02,6]decanyl) 3,5,7-trimethyl-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-trimethyl-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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate is CCC(C)(CC(C)(CC(C)(CC(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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate?
The InChIKey is OMGMXZOINXNRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O7/c1-7-34(3,32(38)42-20-26-19-41-26)21-36(5,31(37)40-6)22-35(4,18-23(2)24-12-9-8-10-13-24)33(39)43-30-17-25-16-29(30)28-15-11-14-27(25)28/h8-10,12-13,23,25-30H,7,11,14-22H2,1-6H3.
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-trimethyl-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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate has a molecular weight of 596.81 g/mol, XLogP of 6.87, 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-trimethyl-9-phenyldecane-2,4,6-tricarboxylate is sourced from PubChem (CID 58142205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).