ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate

C25H26O3 — CID 134945071

IUPACethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCc2ccccc2)CC[C@@]12C(=O)C=Cc1ccccc12
InChIInChI=1S/C25H26O3/c1-2-28-24(27)23-20(13-12-18-8-4-3-5-9-18)16-17-25(23)21-11-7-6-10-19(21)14-15-22(25)26/h3-11,14-15,20,23H,2,12-13,16-17H2,1H3/t20-,23-,25+/m0/s1
InChIKeyRATMEAMCGPWRFF-GRYUFTJMSA-N
MW374.48 g/mol
LogP4.74
Rot. Bonds5

About ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate

ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate (PubChem CID 134945071) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate
PubChem CID134945071
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Nameethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCc2ccccc2)CC[C@@]12C(=O)C=Cc1ccccc12
InChIInChI=1S/C25H26O3/c1-2-28-24(27)23-20(13-12-18-8-4-3-5-9-18)16-17-25(23)21-11-7-6-10-19(21)14-15-22(25)26/h3-11,14-15,20,23H,2,12-13,16-17H2,1H3/t20-,23-,25+/m0/s1
InChIKeyRATMEAMCGPWRFF-GRYUFTJMSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate (CID 134945071) is ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](CCc2ccccc2)CC[C@@]12C(=O)C=Cc1ccccc12.
What is the InChIKey of ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate?
The InChIKey is RATMEAMCGPWRFF-GRYUFTJMSA-N. The full InChI is InChI=1S/C25H26O3/c1-2-28-24(27)23-20(13-12-18-8-4-3-5-9-18)16-17-25(23)21-11-7-6-10-19(21)14-15-22(25)26/h3-11,14-15,20,23H,2,12-13,16-17H2,1H3/t20-,23-,25+/m0/s1.
What are the key properties of ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate?
ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5S)-2'-oxo-5-(2-phenylethyl)spiro[cyclopentane-2,1'-naphthalene]-1-carboxylate is sourced from PubChem (CID 134945071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).