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

C15H22O4 — CID 44631513

IUPAC[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1OC(=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+/m1/s1
InChIKeyBAGGMVBFPBINFF-NSERBSPGSA-N
MW266.34 g/mol
LogP2.16
Rot. Bonds3

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

[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate (PubChem CID 44631513) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
PubChem CID44631513
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1OC(=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+/m1/s1
InChIKeyBAGGMVBFPBINFF-NSERBSPGSA-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 [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate with MolForge

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Launch Full Analysis

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 [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
The IUPAC name of [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate (CID 44631513) is [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1OC(=O)[C@H]2[C@@H]3CCC[C@@H]3[C@@]12C.
What is the InChIKey of [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
The InChIKey is BAGGMVBFPBINFF-NSERBSPGSA-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+/m1/s1.
What are the key properties of [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate?
[(1S,2R,6S,7R)-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 [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 44631513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).