ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate

C20H30O5 — CID 10689218

IUPACditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C=C2CCCCC(=C[C@H]1C(=O)OC(C)(C)C)O2
InChIInChI=1S/C20H30O5/c1-19(2,3)24-17(21)15-11-13-9-7-8-10-14(23-13)12-16(15)18(22)25-20(4,5)6/h11-12,15-16H,7-10H2,1-6H3/t15-,16+
InChIKeyHTHZHEUYHRDDGU-IYBDPMFKSA-N
MW350.46 g/mol
LogP4.27
Rot. Bonds2

About ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate

ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate (PubChem CID 10689218) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
PubChem CID10689218
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Nameditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C=C2CCCCC(=C[C@H]1C(=O)OC(C)(C)C)O2
InChIInChI=1S/C20H30O5/c1-19(2,3)24-17(21)15-11-13-9-7-8-10-14(23-13)12-16(15)18(22)25-20(4,5)6/h11-12,15-16H,7-10H2,1-6H3/t15-,16+
InChIKeyHTHZHEUYHRDDGU-IYBDPMFKSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
The IUPAC name of ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate (CID 10689218) is ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate is CC(C)(C)OC(=O)[C@H]1C=C2CCCCC(=C[C@H]1C(=O)OC(C)(C)C)O2.
What is the InChIKey of ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
The InChIKey is HTHZHEUYHRDDGU-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H30O5/c1-19(2,3)24-17(21)15-11-13-9-7-8-10-14(23-13)12-16(15)18(22)25-20(4,5)6/h11-12,15-16H,7-10H2,1-6H3/t15-,16+.
What are the key properties of ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3R,4S)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate is sourced from PubChem (CID 10689218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).