2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid

C28H44O7 — CID 59083550

IUPAC2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid
SMILESCCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H44O7/c1-5-17(24(29)34-22-14-18-13-21(22)20-10-8-9-19(18)20)15-28(4,16-27(2,3)25(30)31)26(32)35-23-11-6-7-12-33-23/h17-23H,5-16H2,1-4H3,(H,30,31)
InChIKeyOUJCDKCPBNYBRC-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.35
Rot. Bonds10

About 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid

2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid (PubChem CID 59083550) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid
PubChem CID59083550
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid
SMILESCCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H44O7/c1-5-17(24(29)34-22-14-18-13-21(22)20-10-8-9-19(18)20)15-28(4,16-27(2,3)25(30)31)26(32)35-23-11-6-7-12-33-23/h17-23H,5-16H2,1-4H3,(H,30,31)
InChIKeyOUJCDKCPBNYBRC-UHFFFAOYSA-N
XLogP5.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid (CID 59083550) is 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid is CCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid?
The InChIKey is OUJCDKCPBNYBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-5-17(24(29)34-22-14-18-13-21(22)20-10-8-9-19(18)20)15-28(4,16-27(2,3)25(30)31)26(32)35-23-11-6-7-12-33-23/h17-23H,5-16H2,1-4H3,(H,30,31).
What are the key properties of 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid?
2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid has a molecular weight of 492.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid is sourced from PubChem (CID 59083550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).