methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate

C13H20O5 — CID 10563014

IUPACmethyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H]2[C@H]3OC(C)(C)O[C@H]3C[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-13(2)17-10-6-9-8(12(10)18-13)4-7(16-9)5-11(14)15-3/h7-10,12H,4-6H2,1-3H3/t7-,8+,9+,10+,12-/m1/s1
InChIKeyQXKQSVQQPQQPNN-UWKFXHKCSA-N
MW256.30 g/mol
LogP1.25
Rot. Bonds2

About methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate

methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate (PubChem CID 10563014) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate
PubChem CID10563014
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H]2[C@H]3OC(C)(C)O[C@H]3C[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-13(2)17-10-6-9-8(12(10)18-13)4-7(16-9)5-11(14)15-3/h7-10,12H,4-6H2,1-3H3/t7-,8+,9+,10+,12-/m1/s1
InChIKeyQXKQSVQQPQQPNN-UWKFXHKCSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate with MolForge

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Related Compounds

[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate
CID 24814467
Tetrahydro-2h-difuro[3,2-b:2',3'-c]furan-5(5ah)-one
CID 135121984
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
(1S,6S)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 58077677
(1S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 58077788
(1S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 68035049
(4,4-Dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate
CID 68076798
[(1S,2S,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
CID 68196507
4,4,9-Trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 71216151
(1S)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecane-9,10-dione
CID 89563608
(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 121402916
(1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 10375471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate (CID 10563014) is methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate is COC(=O)C[C@H]1C[C@@H]2[C@H]3OC(C)(C)O[C@H]3C[C@@H]2O1.
What is the InChIKey of methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate?
The InChIKey is QXKQSVQQPQQPNN-UWKFXHKCSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-10-6-9-8(12(10)18-13)4-7(16-9)5-11(14)15-3/h7-10,12H,4-6H2,1-3H3/t7-,8+,9+,10+,12-/m1/s1.
What are the key properties of methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate?
methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate has a molecular weight of 256.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,6S,8S,10R)-4,4-dimethyl-3,5,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl]acetate is sourced from PubChem (CID 10563014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).