7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

C15H22O7 — CID 10663056

IUPAC7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@]12O[C@](C)(CCC1=O)O[C@@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O7/c1-6-19-12(18)15-9(16)7-8-14(5,22-15)20-10(15)11(17)21-13(2,3)4/h10H,6-8H2,1-5H3/t10-,14-,15+/m1/s1
InChIKeyUZZRWRPFSBVDEE-KMUNFCNLSA-N
MW314.33 g/mol
LogP1.12
Rot. Bonds3

About 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (PubChem CID 10663056) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
PubChem CID10663056
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@]12O[C@](C)(CCC1=O)O[C@@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O7/c1-6-19-12(18)15-9(16)7-8-14(5,22-15)20-10(15)11(17)21-13(2,3)4/h10H,6-8H2,1-5H3/t10-,14-,15+/m1/s1
InChIKeyUZZRWRPFSBVDEE-KMUNFCNLSA-N
XLogP1.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (CID 10663056) is 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is CCOC(=O)[C@]12O[C@](C)(CCC1=O)O[C@@H]2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The InChIKey is UZZRWRPFSBVDEE-KMUNFCNLSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-19-12(18)15-9(16)7-8-14(5,22-15)20-10(15)11(17)21-13(2,3)4/h10H,6-8H2,1-5H3/t10-,14-,15+/m1/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate has a molecular weight of 314.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is sourced from PubChem (CID 10663056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).