ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate

C22H24O4 — CID 134930528

IUPACethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H](Cc2ccccc2)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H24O4/c1-2-25-22(24)21-19(23)15-18(13-16-9-5-3-6-10-16)26-20(21)14-17-11-7-4-8-12-17/h3-12,18,20-21H,2,13-15H2,1H3/t18-,20+,21-/m0/s1
InChIKeyJTYLMAKNHWLKSY-TYPHKJRUSA-N
MW352.43 g/mol
LogP3.38
Rot. Bonds6

About ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate

ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate (PubChem CID 134930528) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
PubChem CID134930528
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Nameethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H](Cc2ccccc2)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H24O4/c1-2-25-22(24)21-19(23)15-18(13-16-9-5-3-6-10-16)26-20(21)14-17-11-7-4-8-12-17/h3-12,18,20-21H,2,13-15H2,1H3/t18-,20+,21-/m0/s1
InChIKeyJTYLMAKNHWLKSY-TYPHKJRUSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate (CID 134930528) is ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate is CCOC(=O)[C@H]1C(=O)C[C@H](Cc2ccccc2)O[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
The InChIKey is JTYLMAKNHWLKSY-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H24O4/c1-2-25-22(24)21-19(23)15-18(13-16-9-5-3-6-10-16)26-20(21)14-17-11-7-4-8-12-17/h3-12,18,20-21H,2,13-15H2,1H3/t18-,20+,21-/m0/s1.
What are the key properties of ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate is sourced from PubChem (CID 134930528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).