[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate

C15H22O6 — CID 54763832

IUPAC[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]3COCOC[C@@H]3[C@H]21
InChIInChI=1S/C15H22O6/c1-15(2,3)14(17)20-6-10-11-8-4-18-7-19-5-9(8)12(11)13(16)21-10/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11-,12-/m0/s1
InChIKeyVWSWGSJHEAFRQW-KNZXXDILSA-N
MW298.33 g/mol
LogP0.98
Rot. Bonds2

About [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate

[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 54763832) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID54763832
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]3COCOC[C@@H]3[C@H]21
InChIInChI=1S/C15H22O6/c1-15(2,3)14(17)20-6-10-11-8-4-18-7-19-5-9(8)12(11)13(16)21-10/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11-,12-/m0/s1
InChIKeyVWSWGSJHEAFRQW-KNZXXDILSA-N
XLogP0.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 16749394
(1R,3S,9S,12S)-5,7,10-trioxatricyclo[7.3.0.0^3,12^]dodecan-11-one
CID 168328973
[(1R,2S,3S,6R,7S)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
CID 54763830
[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 11087810
[(1S,2R,6S,7S,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 11109287
[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 15293790
[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 15293791
[(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 15293792
[(1S,2S,5S)-6,6-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 16749286
[(1R,2S,3S,6R,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
CID 54763827
[(1R,2S,6R,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 101272562
(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 102179772

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate (CID 54763832) is [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]3COCOC[C@@H]3[C@H]21.
What is the InChIKey of [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VWSWGSJHEAFRQW-KNZXXDILSA-N. The full InChI is InChI=1S/C15H22O6/c1-15(2,3)14(17)20-6-10-11-8-4-18-7-19-5-9(8)12(11)13(16)21-10/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11-,12-/m0/s1.
What are the key properties of [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate?
[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54763832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).