1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate

C34H54O7 — CID 20675715

IUPAC1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H54O7/c1-9-32(6,30(38)41-34(8)24-14-22-13-23(16-24)17-25(34)15-22)20-33(7,19-21(2)28(36)40-31(3,4)5)29(37)39-27-12-10-11-26(35)18-27/h21-25,27H,9-20H2,1-8H3
InChIKeyACEAXCXRFXOXAC-UHFFFAOYSA-N
MW574.80 g/mol
LogP6.98
Rot. Bonds10

About 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate

1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20675715) has the molecular formula C34H54O7 and a molecular weight of 574.80 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID20675715
Molecular FormulaC34H54O7
Molecular Weight574.80 g/mol
Exact Mass574.39
IUPAC Name1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H54O7/c1-9-32(6,30(38)41-34(8)24-14-22-13-23(16-24)17-25(34)15-22)20-33(7,19-21(2)28(36)40-31(3,4)5)29(37)39-27-12-10-11-26(35)18-27/h21-25,27H,9-20H2,1-8H3
InChIKeyACEAXCXRFXOXAC-UHFFFAOYSA-N
XLogP6.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate (CID 20675715) is 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is ACEAXCXRFXOXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O7/c1-9-32(6,30(38)41-34(8)24-14-22-13-23(16-24)17-25(34)15-22)20-33(7,19-21(2)28(36)40-31(3,4)5)29(37)39-27-12-10-11-26(35)18-27/h21-25,27H,9-20H2,1-8H3.
What are the key properties of 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 574.80 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20675715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).