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

C25H39NO6 — CID 172984029

IUPACethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](/C1=N/O)C2(C)C.CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2C
InChIInChI=1S/C13H21NO3.C12H18O3/c1-4-17-11(15)6-8-5-9-7-10(12(8)14-16)13(9,2)3;1-3-15-11(13)6-9-4-8-5-10(7(8)2)12(9)14/h8-10,16H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3/b14-12+;/t8-,9+,10+;7?,8-,9+,10+/m10/s1
InChIKeyDDVFXLZSAMSXNU-RPFPRQPMSA-N
MW449.59 g/mol
LogP4.25
Rot. Bonds6

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

ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate (PubChem CID 172984029) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
PubChem CID172984029
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Nameethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](/C1=N/O)C2(C)C.CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2C
InChIInChI=1S/C13H21NO3.C12H18O3/c1-4-17-11(15)6-8-5-9-7-10(12(8)14-16)13(9,2)3;1-3-15-11(13)6-9-4-8-5-10(7(8)2)12(9)14/h8-10,16H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3/b14-12+;/t8-,9+,10+;7?,8-,9+,10+/m10/s1
InChIKeyDDVFXLZSAMSXNU-RPFPRQPMSA-N
XLogP4.25
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-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,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate (CID 172984029) is ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate is CCOC(=O)C[C@H]1C[C@H]2C[C@@H](/C1=N/O)C2(C)C.CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2C.
What is the InChIKey of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The InChIKey is DDVFXLZSAMSXNU-RPFPRQPMSA-N. The full InChI is InChI=1S/C13H21NO3.C12H18O3/c1-4-17-11(15)6-8-5-9-7-10(12(8)14-16)13(9,2)3;1-3-15-11(13)6-9-4-8-5-10(7(8)2)12(9)14/h8-10,16H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3/b14-12+;/t8-,9+,10+;7?,8-,9+,10+/m10/s1.
What are the key properties of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate has a molecular weight of 449.59 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3R,5S)-6-methyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate is sourced from PubChem (CID 172984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).