ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate

C18H22O4 — CID 10566276

IUPACethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](C1=O)[C@](C)(O)C[C@H]2c1ccccc1
InChIInChI=1S/C18H22O4/c1-3-22-16(20)18-10-9-13(15(18)19)17(2,21)11-14(18)12-7-5-4-6-8-12/h4-8,13-14,21H,3,9-11H2,1-2H3/t13-,14-,17+,18+/m0/s1
InChIKeyBLFVKRZLPINTDI-LBTBCDHLSA-N
MW302.37 g/mol
LogP2.45
Rot. Bonds3

About ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10566276) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate
PubChem CID10566276
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](C1=O)[C@](C)(O)C[C@H]2c1ccccc1
InChIInChI=1S/C18H22O4/c1-3-22-16(20)18-10-9-13(15(18)19)17(2,21)11-14(18)12-7-5-4-6-8-12/h4-8,13-14,21H,3,9-11H2,1-2H3/t13-,14-,17+,18+/m0/s1
InChIKeyBLFVKRZLPINTDI-LBTBCDHLSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate
CID 102340471
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
ethyl 1-(cyclopropylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401878
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate (CID 10566276) is ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)[C@@]12CC[C@@H](C1=O)[C@](C)(O)C[C@H]2c1ccccc1.
What is the InChIKey of ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is BLFVKRZLPINTDI-LBTBCDHLSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-22-16(20)18-10-9-13(15(18)19)17(2,21)11-14(18)12-7-5-4-6-8-12/h4-8,13-14,21H,3,9-11H2,1-2H3/t13-,14-,17+,18+/m0/s1.
What are the key properties of ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4R,5R)-4-hydroxy-4-methyl-8-oxo-2-phenylbicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10566276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).