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

C23H22O6 — CID 71729998

IUPACdibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC[C@@]12CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)C[C@@H]1C(=O)O2
InChIInChI=1S/C23H22O6/c1-22-15-23(12-18(22)19(24)29-22,20(25)27-13-16-8-4-2-5-9-16)21(26)28-14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/t18-,22-/m1/s1
InChIKeyGFVLROUWEYEUSC-XMSQKQJNSA-N
MW394.42 g/mol
LogP3.19
Rot. Bonds6

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

dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71729998) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71729998
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Namedibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC[C@@]12CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)C[C@@H]1C(=O)O2
InChIInChI=1S/C23H22O6/c1-22-15-23(12-18(22)19(24)29-22,20(25)27-13-16-8-4-2-5-9-16)21(26)28-14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/t18-,22-/m1/s1
InChIKeyGFVLROUWEYEUSC-XMSQKQJNSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71729998) is dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is C[C@@]12CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)C[C@@H]1C(=O)O2.
What is the InChIKey of dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is GFVLROUWEYEUSC-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H22O6/c1-22-15-23(12-18(22)19(24)29-22,20(25)27-13-16-8-4-2-5-9-16)21(26)28-14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/t18-,22-/m1/s1.
What are the key properties of dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 394.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71729998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).