1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate

C26H38O6 — CID 20675719

IUPAC1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1C2CCC1C1CC=CC12
InChIInChI=1S/C26H38O6/c1-6-25(4,15-24(2,3)22(28)32-26(5)12-13-30-20(27)14-26)23(29)31-21-18-10-11-19(21)17-9-7-8-16(17)18/h7-8,16-19,21H,6,9-15H2,1-5H3
InChIKeyGCUWUFXOQPQBPL-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.60
Rot. Bonds7

About 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 20675719) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID20675719
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1C2CCC1C1CC=CC12
InChIInChI=1S/C26H38O6/c1-6-25(4,15-24(2,3)22(28)32-26(5)12-13-30-20(27)14-26)23(29)31-21-18-10-11-19(21)17-9-7-8-16(17)18/h7-8,16-19,21H,6,9-15H2,1-5H3
InChIKeyGCUWUFXOQPQBPL-UHFFFAOYSA-N
XLogP4.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 20675719) is 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1C2CCC1C1CC=CC12.
What is the InChIKey of 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is GCUWUFXOQPQBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-6-25(4,15-24(2,3)22(28)32-26(5)12-13-30-20(27)14-26)23(29)31-21-18-10-11-19(21)17-9-7-8-16(17)18/h7-8,16-19,21H,6,9-15H2,1-5H3.
What are the key properties of 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 446.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 20675719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).