methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate

C17H18O3 — CID 53359651

IUPACmethyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate
SMILESCOC(=O)[C@]12CC[C@@]3(c4ccccc4)[C@H](C[C@H]3C1=O)C2
InChIInChI=1S/C17H18O3/c1-20-15(19)16-7-8-17(11-5-3-2-4-6-11)12(10-16)9-13(17)14(16)18/h2-6,12-13H,7-10H2,1H3/t12-,13+,16+,17-/m1/s1
InChIKeyLTXIXKQBAYSIPK-OSRSDYAFSA-N
MW270.33 g/mol
LogP2.49
Rot. Bonds2

About methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate

methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate (PubChem CID 53359651) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate
PubChem CID53359651
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate
SMILESCOC(=O)[C@]12CC[C@@]3(c4ccccc4)[C@H](C[C@H]3C1=O)C2
InChIInChI=1S/C17H18O3/c1-20-15(19)16-7-8-17(11-5-3-2-4-6-11)12(10-16)9-13(17)14(16)18/h2-6,12-13H,7-10H2,1H3/t12-,13+,16+,17-/m1/s1
InChIKeyLTXIXKQBAYSIPK-OSRSDYAFSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate?
The IUPAC name of methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate (CID 53359651) is methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate is COC(=O)[C@]12CC[C@@]3(c4ccccc4)[C@H](C[C@H]3C1=O)C2.
What is the InChIKey of methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate?
The InChIKey is LTXIXKQBAYSIPK-OSRSDYAFSA-N. The full InChI is InChI=1S/C17H18O3/c1-20-15(19)16-7-8-17(11-5-3-2-4-6-11)12(10-16)9-13(17)14(16)18/h2-6,12-13H,7-10H2,1H3/t12-,13+,16+,17-/m1/s1.
What are the key properties of methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate?
methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate is sourced from PubChem (CID 53359651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).