[6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate

C23H40O6 — CID 59687773

IUPAC[6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCC(CC2CCCC(OC(=O)C(C)(C)CC)O2)O1
InChIInChI=1S/C23H40O6/c1-7-22(3,4)20(24)28-18-13-9-11-16(26-18)15-17-12-10-14-19(27-17)29-21(25)23(5,6)8-2/h16-19H,7-15H2,1-6H3
InChIKeyLUJPYMTWOABXPQ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.13
Rot. Bonds8

About [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate

[6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate (PubChem CID 59687773) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate
PubChem CID59687773
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCC(CC2CCCC(OC(=O)C(C)(C)CC)O2)O1
InChIInChI=1S/C23H40O6/c1-7-22(3,4)20(24)28-18-13-9-11-16(26-18)15-17-12-10-14-19(27-17)29-21(25)23(5,6)8-2/h16-19H,7-15H2,1-6H3
InChIKeyLUJPYMTWOABXPQ-UHFFFAOYSA-N
XLogP5.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate (CID 59687773) is [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCC(CC2CCCC(OC(=O)C(C)(C)CC)O2)O1.
What is the InChIKey of [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is LUJPYMTWOABXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-7-22(3,4)20(24)28-18-13-9-11-16(26-18)15-17-12-10-14-19(27-17)29-21(25)23(5,6)8-2/h16-19H,7-15H2,1-6H3.
What are the key properties of [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate?
[6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 412.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(2,2-dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59687773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).