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

C33H52O7 — CID 20675716

IUPAC1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H52O7/c1-8-23(29(36)40-33(7)24-13-21-12-22(15-24)16-25(33)14-21)19-32(6,18-20(2)28(35)39-31(3,4)5)30(37)38-27-11-9-10-26(34)17-27/h20-25,27H,8-19H2,1-7H3
InChIKeyBNENWVILBDXYAY-UHFFFAOYSA-N
MW560.77 g/mol
LogP6.59
Rot. Bonds10

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

1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 20675716) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
PubChem CID20675716
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H52O7/c1-8-23(29(36)40-33(7)24-13-21-12-22(15-24)16-25(33)14-21)19-32(6,18-20(2)28(35)39-31(3,4)5)30(37)38-27-11-9-10-26(34)17-27/h20-25,27H,8-19H2,1-7H3
InChIKeyBNENWVILBDXYAY-UHFFFAOYSA-N
XLogP6.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 56.59
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-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate (CID 20675716) is 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-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-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate is CCC(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-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is BNENWVILBDXYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O7/c1-8-23(29(36)40-33(7)24-13-21-12-22(15-24)16-25(33)14-21)19-32(6,18-20(2)28(35)39-31(3,4)5)30(37)38-27-11-9-10-26(34)17-27/h20-25,27H,8-19H2,1-7H3.
What are the key properties of 1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate?
1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 560.77 g/mol, XLogP of 6.59, 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-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20675716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).