methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate

C31H50O4 — CID 75746753

About methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate

methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate (PubChem CID 75746753) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate
• PubChem CID: 75746753
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate
• SMILES: COC(=O)C1CC2(C)C(CCC34OC23CCC2(C)C(C(C)CCCC(C)C)CCC24C)C(C)C1=O
• InChI: InChI=1S/C31H50O4/c1-19(2)10-9-11-20(3)23-12-14-29(7)27(23,5)16-17-30-28(6)18-22(26(33)34-8)25(32)21(4)24(28)13-15-31(29,30)35-30/h19-24H,9-18H2,1-8H3
• InChIKey: YPFAKSQRJSJHGJ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate?

The IUPAC name of methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate (CID 75746753) is methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate.

What is the SMILES notation for methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate?

The canonical SMILES for methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate is COC(=O)C1CC2(C)C(CCC34OC23CCC2(C)C(C(C)CCCC(C)C)CCC24C)C(C)C1=O.

What is the InChIKey of methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate?

The InChIKey is YPFAKSQRJSJHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O4/c1-19(2)10-9-11-20(3)23-12-14-29(7)27(23,5)16-17-30-28(6)18-22(26(33)34-8)25(32)21(4)24(28)13-15-31(29,30)35-30/h19-24H,9-18H2,1-8H3.

What are the key properties of methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate?

methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate has a molecular weight of 486.74 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate is sourced from PubChem (CID 75746753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).