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

C28H28O5 — CID 139092567

IUPACdimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[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(C(=O)OC)[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H28O5/c1-32-25(30)23-20-13-14-22(27(20)15-16-27)28(23,26(31)33-2)21(17-18-9-5-3-6-10-18)24(29)19-11-7-4-8-12-19/h3-14,20-23H,15-17H2,1-2H3/t20-,21-,22-,23-,28+/m0/s1
InChIKeyNKOFBPVTMZUYHB-HXIQNNBDSA-N
MW444.53 g/mol
LogP4.27
Rot. Bonds7

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

dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate (PubChem CID 139092567) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate
PubChem CID139092567
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Namedimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[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(C(=O)OC)[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H28O5/c1-32-25(30)23-20-13-14-22(27(20)15-16-27)28(23,26(31)33-2)21(17-18-9-5-3-6-10-18)24(29)19-11-7-4-8-12-19/h3-14,20-23H,15-17H2,1-2H3/t20-,21-,22-,23-,28+/m0/s1
InChIKeyNKOFBPVTMZUYHB-HXIQNNBDSA-N
XLogP4.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate with MolForge

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Related Compounds

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CID 754873
Ethyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 1897716
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
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Methyl 2-[2-(2,2-diphenylethylidene)-3-oxocyclopentyl]acetate
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CID 155608132
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
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CID 314071

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate (CID 139092567) is dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[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(C(=O)OC)[C@@H](Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
The InChIKey is NKOFBPVTMZUYHB-HXIQNNBDSA-N. The full InChI is InChI=1S/C28H28O5/c1-32-25(30)23-20-13-14-22(27(20)15-16-27)28(23,26(31)33-2)21(17-18-9-5-3-6-10-18)24(29)19-11-7-4-8-12-19/h3-14,20-23H,15-17H2,1-2H3/t20-,21-,22-,23-,28+/m0/s1.
What are the key properties of dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4S)-2-[(2R)-1-oxo-1,3-diphenylpropan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate is sourced from PubChem (CID 139092567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).