ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate

C29H48O6 — CID 71176516

IUPACditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(C(=O)OC(C)(C)C)(CC(C(=O)OC(C)(C)C)(C3)C1)C2
InChIInChI=1S/C29H48O6/c1-12-25(8,9)20(30)35-26(10,11)29-15-19-13-27(17-29,21(31)33-23(2,3)4)16-28(14-19,18-29)22(32)34-24(5,6)7/h19H,12-18H2,1-11H3
InChIKeyACNHJHKNCXXGPS-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.38
Rot. Bonds6

About ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate

ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate (PubChem CID 71176516) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
PubChem CID71176516
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Nameditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(C(=O)OC(C)(C)C)(CC(C(=O)OC(C)(C)C)(C3)C1)C2
InChIInChI=1S/C29H48O6/c1-12-25(8,9)20(30)35-26(10,11)29-15-19-13-27(17-29,21(31)33-23(2,3)4)16-28(14-19,18-29)22(32)34-24(5,6)7/h19H,12-18H2,1-11H3
InChIKeyACNHJHKNCXXGPS-UHFFFAOYSA-N
XLogP6.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)propan-2-yl 2,2-dimethylbutanoate
CID 163601254
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ditert-butyl 5-(2,2-dimethylbutanoyloxy)adamantane-1,3-dicarboxylate;(1-ethylcyclopentyl) 3-(2,2-dimethylbutanoyloxy)-5-hydroxyadamantane-1-carboxylate;2-methylbutan-2-yl 3-(2,2-dimethylbutanoyloxy)-6-oxoadamantane-1-carboxylate
CID 160669214
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 158933450
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate (CID 71176516) is ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(C(=O)OC(C)(C)C)(CC(C(=O)OC(C)(C)C)(C3)C1)C2.
What is the InChIKey of ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate?
The InChIKey is ACNHJHKNCXXGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/c1-12-25(8,9)20(30)35-26(10,11)29-15-19-13-27(17-29,21(31)33-23(2,3)4)16-28(14-19,18-29)22(32)34-24(5,6)7/h19H,12-18H2,1-11H3.
What are the key properties of ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate?
ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate has a molecular weight of 492.70 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate is sourced from PubChem (CID 71176516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).