[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate

C15H22O4 — CID 14378354

IUPAC[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@H]1OC(=O)[C@@H]2[C@H]3CCC[C@H]3[C@]12C
InChIInChI=1S/C15H22O4/c1-8(2)13(16)18-7-11-15(3)10-6-4-5-9(10)12(15)14(17)19-11/h8-12H,4-7H2,1-3H3/t9-,10+,11-,12-,15+/m0/s1
InChIKeyBAGGMVBFPBINFF-NKSTYXRASA-N
MW266.34 g/mol
LogP2.16
Rot. Bonds3

About [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate

[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate (PubChem CID 14378354) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
PubChem CID14378354
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@H]1OC(=O)[C@@H]2[C@H]3CCC[C@H]3[C@]12C
InChIInChI=1S/C15H22O4/c1-8(2)13(16)18-7-11-15(3)10-6-4-5-9(10)12(15)14(17)19-11/h8-12H,4-7H2,1-3H3/t9-,10+,11-,12-,15+/m0/s1
InChIKeyBAGGMVBFPBINFF-NKSTYXRASA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2,2-trifluoroacetate
CID 21763622
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2,2-trifluoroacetate
CID 21763623
(1S,5S,7R)-5-methoxy-3-oxatricyclo[5.3.0.01,5]decan-2-one
CID 101514146
[(1R,2S,5S)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11075557
[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11333613
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11413486
Rjzvafmwwhxnjr-ywahftaisa-
CID 14378365
Rjzvafmwwhxnjr-nwbjouoxsa-
CID 14378366
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763618
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763619
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763620
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763621

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
The IUPAC name of [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate (CID 14378354) is [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@H]1OC(=O)[C@@H]2[C@H]3CCC[C@H]3[C@]12C.
What is the InChIKey of [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
The InChIKey is BAGGMVBFPBINFF-NKSTYXRASA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)13(16)18-7-11-15(3)10-6-4-5-9(10)12(15)14(17)19-11/h8-12H,4-7H2,1-3H3/t9-,10+,11-,12-,15+/m0/s1.
What are the key properties of [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate has a molecular weight of 266.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 14378354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).