[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate

C15H22O7 — CID 58241608

IUPAC[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@H]2C1O[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C15H22O7/c1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10/h7-10,12H,6H2,1-5H3/t7?,8-,9-,10-,12-/m0/s1
InChIKeyQFIQECJUPBUMOA-INBPEXDHSA-N
MW314.33 g/mol
LogP1.14
Rot. Bonds3

About [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate

[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (PubChem CID 58241608) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
PubChem CID58241608
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@H]2C1O[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C15H22O7/c1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10/h7-10,12H,6H2,1-5H3/t7?,8-,9-,10-,12-/m0/s1
InChIKeyQFIQECJUPBUMOA-INBPEXDHSA-N
XLogP1.14
TPSA80.29 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 ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (CID 58241608) is [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@H]2C1O[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The InChIKey is QFIQECJUPBUMOA-INBPEXDHSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10/h7-10,12H,6H2,1-5H3/t7?,8-,9-,10-,12-/m0/s1.
What are the key properties of [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate has a molecular weight of 314.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58241608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).