dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate

C24H24O6 — CID 166439363

IUPACdimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)[C@]2(CCc3ccccc3)OC(=O)[C@H]12
InChIInChI=1S/C24H24O6/c1-28-21(26)23(22(27)29-2)15-18(17-11-7-4-8-12-17)24(19(23)20(25)30-24)14-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18-,19-,24+/m1/s1
InChIKeyKGNNOJUYNMJLCB-IECBHUPTSA-N
MW408.45 g/mol
LogP3.05
Rot. Bonds6

About dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate

dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (PubChem CID 166439363) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
PubChem CID166439363
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Namedimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)[C@]2(CCc3ccccc3)OC(=O)[C@H]12
InChIInChI=1S/C24H24O6/c1-28-21(26)23(22(27)29-2)15-18(17-11-7-4-8-12-17)24(19(23)20(25)30-24)14-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18-,19-,24+/m1/s1
InChIKeyKGNNOJUYNMJLCB-IECBHUPTSA-N
XLogP3.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 25208649
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028
diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286660
(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one
CID 102515944
Dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
CID 134900665
diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
CID 135061946
methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 135078259
dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(E)-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139252616
dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
CID 139252619
Ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate
CID 164668940
dimethyl (1R,4R,5S)-5-methyl-7-oxo-4-phenyl-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 166439613

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (CID 166439363) is dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)[C@]2(CCc3ccccc3)OC(=O)[C@H]12.
What is the InChIKey of dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The InChIKey is KGNNOJUYNMJLCB-IECBHUPTSA-N. The full InChI is InChI=1S/C24H24O6/c1-28-21(26)23(22(27)29-2)15-18(17-11-7-4-8-12-17)24(19(23)20(25)30-24)14-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18-,19-,24+/m1/s1.
What are the key properties of dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is sourced from PubChem (CID 166439363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).