dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate

C21H22O5 — CID 71601578

IUPACdimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@H](C23CC3)[C@]1(CC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H22O5/c1-25-18(23)17-14-8-9-16(20(14)10-11-20)21(17,19(24)26-2)12-15(22)13-6-4-3-5-7-13/h3-9,14,16-17H,10-12H2,1-2H3/t14-,16-,17-,21+/m1/s1
InChIKeyGPFUOYLDUFADEE-OILHZVAOSA-N
MW354.40 g/mol
LogP2.80
Rot. Bonds5

About dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate

dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate (PubChem CID 71601578) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate
PubChem CID71601578
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@H](C23CC3)[C@]1(CC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H22O5/c1-25-18(23)17-14-8-9-16(20(14)10-11-20)21(17,19(24)26-2)12-15(22)13-6-4-3-5-7-13/h3-9,14,16-17H,10-12H2,1-2H3/t14-,16-,17-,21+/m1/s1
InChIKeyGPFUOYLDUFADEE-OILHZVAOSA-N
XLogP2.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Ethyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 1897716
2-(2-Oxo-2-phenylethyl) 3-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 3367701
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167
methyl 2,2-dimethyl-3-oxo-2,3-dihydro-1H-indene-1-carboxylate
CID 56978620
Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 226759
Mls002638633
CID 227392
trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate
CID 72734858
Dimethyl 2-benzoylcyclopropane-1,1-dicarboxylate
CID 314013
Methyl 5-oxo-3,5-diphenylpentanoate
CID 314071
1H-Indene-2-carboxylic acid, 2,3-dihydro-1-oxo-2-(3-oxobutyl)-, methyl ester
CID 11543466

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate (CID 71601578) is dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2C=C[C@H](C23CC3)[C@]1(CC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
The InChIKey is GPFUOYLDUFADEE-OILHZVAOSA-N. The full InChI is InChI=1S/C21H22O5/c1-25-18(23)17-14-8-9-16(20(14)10-11-20)21(17,19(24)26-2)12-15(22)13-6-4-3-5-7-13/h3-9,14,16-17H,10-12H2,1-2H3/t14-,16-,17-,21+/m1/s1.
What are the key properties of dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4R)-2-phenacylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate is sourced from PubChem (CID 71601578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).