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

C16H24O4 — CID 44631402

IUPAC[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(=O)[C@H]2[C@@H]3CCC[C@@H]3[C@@]12C
InChIInChI=1S/C16H24O4/c1-15(2,3)14(18)19-8-11-16(4)10-7-5-6-9(10)12(16)13(17)20-11/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12-,16+/m1/s1
InChIKeyVGORILVMNKHJNJ-IJIJZPEPSA-N
MW280.36 g/mol
LogP2.55
Rot. Bonds2

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

[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 44631402) has the molecular formula C16H24O4 and a molecular weight of 280.36 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 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID44631402
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(=O)[C@H]2[C@@H]3CCC[C@@H]3[C@@]12C
InChIInChI=1S/C16H24O4/c1-15(2,3)14(18)19-8-11-16(4)10-7-5-6-9(10)12(16)13(17)20-11/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12-,16+/m1/s1
InChIKeyVGORILVMNKHJNJ-IJIJZPEPSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.55
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 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
Rgpnpckwskbiek-ccxvqzpbsa-
CID 44631478
Rgpnpckwskbiek-oqvvoafesa-
CID 44631511
Baggmvbfpbinff-nserbspgsa-
CID 44631513

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 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate (CID 44631402) is [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate.
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 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate is CC(C)(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 2,2-dimethylpropanoate?
The InChIKey is VGORILVMNKHJNJ-IJIJZPEPSA-N. The full InChI is InChI=1S/C16H24O4/c1-15(2,3)14(18)19-8-11-16(4)10-7-5-6-9(10)12(16)13(17)20-11/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12-,16+/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 2,2-dimethylpropanoate?
[(1S,2R,6S,7R)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 280.36 g/mol, XLogP of 2.55, 2 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 2,2-dimethylpropanoate is sourced from PubChem (CID 44631402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).