ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate

C26H40O6 — CID 162109762

IUPACethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H]2C[C@@H](C1=O)C2(C)C.CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2(C)C
InChIInChI=1S/2C13H20O3/c2*1-4-16-11(14)6-8-5-9-7-10(12(8)15)13(9,2)3/h2*8-10H,4-7H2,1-3H3/t8-,9+,10+;8-,9-,10-/m10/s1
InChIKeyZFZLFTXCLVPMQR-NSQSOVNDSA-N
MW448.60 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate

ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate (PubChem CID 162109762) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
PubChem CID162109762
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Nameethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H]2C[C@@H](C1=O)C2(C)C.CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2(C)C
InChIInChI=1S/2C13H20O3/c2*1-4-16-11(14)6-8-5-9-7-10(12(8)15)13(9,2)3/h2*8-10H,4-7H2,1-3H3/t8-,9+,10+;8-,9-,10-/m10/s1
InChIKeyZFZLFTXCLVPMQR-NSQSOVNDSA-N
XLogP4.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate (CID 162109762) is ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate is CCOC(=O)C[C@@H]1C[C@H]2C[C@@H](C1=O)C2(C)C.CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2(C)C.
What is the InChIKey of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The InChIKey is ZFZLFTXCLVPMQR-NSQSOVNDSA-N. The full InChI is InChI=1S/2C13H20O3/c2*1-4-16-11(14)6-8-5-9-7-10(12(8)15)13(9,2)3/h2*8-10H,4-7H2,1-3H3/t8-,9+,10+;8-,9-,10-/m10/s1.
What are the key properties of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate has a molecular weight of 448.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate is sourced from PubChem (CID 162109762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).