spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate

C17H26O6 — CID 58445577

IUPACspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC2C1OC1OC3(CCCC3)OC12
InChIInChI=1S/C17H26O6/c1-4-16(2,3)15(18)20-10-9-19-12-11(10)21-14-13(12)22-17(23-14)7-5-6-8-17/h10-14H,4-9H2,1-3H3
InChIKeyJQVFCGGXEDEPLB-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.14
Rot. Bonds3

About spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate

spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate (PubChem CID 58445577) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate
PubChem CID58445577
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC2C1OC1OC3(CCCC3)OC12
InChIInChI=1S/C17H26O6/c1-4-16(2,3)15(18)20-10-9-19-12-11(10)21-14-13(12)22-17(23-14)7-5-6-8-17/h10-14H,4-9H2,1-3H3
InChIKeyJQVFCGGXEDEPLB-UHFFFAOYSA-N
XLogP2.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate?
The IUPAC name of spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate (CID 58445577) is spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate.
What is the SMILES notation for spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate?
The canonical SMILES for spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1COC2C1OC1OC3(CCCC3)OC12.
What is the InChIKey of spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate?
The InChIKey is JQVFCGGXEDEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-4-16(2,3)15(18)20-10-9-19-12-11(10)21-14-13(12)22-17(23-14)7-5-6-8-17/h10-14H,4-9H2,1-3H3.
What are the key properties of spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate?
spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate has a molecular weight of 326.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 58445577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).