tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C18H26O7 — CID 20829665

IUPACtert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O7/c1-7-18(5,6)16(21)24-13-11-9(15(20)25-17(2,3)4)8-10(22-11)12(13)23-14(8)19/h8-13H,7H2,1-6H3
InChIKeyNAZFGZSPOGHFNW-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 20829665) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID20829665
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nametert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O7/c1-7-18(5,6)16(21)24-13-11-9(15(20)25-17(2,3)4)8-10(22-11)12(13)23-14(8)19/h8-13H,7H2,1-6H3
InChIKeyNAZFGZSPOGHFNW-UHFFFAOYSA-N
XLogP1.61
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.61
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 tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 20829665) is tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is NAZFGZSPOGHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-7-18(5,6)16(21)24-13-11-9(15(20)25-17(2,3)4)8-10(22-11)12(13)23-14(8)19/h8-13H,7H2,1-6H3.
What are the key properties of tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 20829665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).