dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C17H18O6 — CID 71730028

IUPACdimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C17H18O6/c1-16-9-17(14(19)21-2,15(20)22-3)11(12(16)13(18)23-16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyOAEQNCXALKIAKN-HWWQOWPSSA-N
MW318.33 g/mol
LogP1.44
Rot. Bonds3

About dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730028) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730028
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namedimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C17H18O6/c1-16-9-17(14(19)21-2,15(20)22-3)11(12(16)13(18)23-16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyOAEQNCXALKIAKN-HWWQOWPSSA-N
XLogP1.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.44
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
Dipropan-2-yl 2-(acetyloxymethyl)-4-phenylcyclopentane-1,1-dicarboxylate
CID 101524351
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
diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539447
dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539448
dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539450
Dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
CID 134900638
Dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
CID 134900665
Tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate
CID 134942074
methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 135078259

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730028) is dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is OAEQNCXALKIAKN-HWWQOWPSSA-N. The full InChI is InChI=1S/C17H18O6/c1-16-9-17(14(19)21-2,15(20)22-3)11(12(16)13(18)23-16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+,16+/m0/s1.
What are the key properties of dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5R)-5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).