(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid

C20H18O7 — CID 91048660

IUPAC(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid
SMILESO=C1C[C@@](Cc2ccccc2)(C(=O)OO)[C@@](Cc2ccccc2)(C(=O)O)O1
InChIInChI=1S/C20H18O7/c21-16-13-19(18(24)27-25,11-14-7-3-1-4-8-14)20(26-16,17(22)23)12-15-9-5-2-6-10-15/h1-10,25H,11-13H2,(H,22,23)/t19-,20+/m0/s1
InChIKeyUYLDDMCFLBPXQN-VQTJNVASSA-N
MW370.36 g/mol
LogP2.24
Rot. Bonds6

About (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid

(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid (PubChem CID 91048660) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid
PubChem CID91048660
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid
SMILESO=C1C[C@@](Cc2ccccc2)(C(=O)OO)[C@@](Cc2ccccc2)(C(=O)O)O1
InChIInChI=1S/C20H18O7/c21-16-13-19(18(24)27-25,11-14-7-3-1-4-8-14)20(26-16,17(22)23)12-15-9-5-2-6-10-15/h1-10,25H,11-13H2,(H,22,23)/t19-,20+/m0/s1
InChIKeyUYLDDMCFLBPXQN-VQTJNVASSA-N
XLogP2.24
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid (CID 91048660) is (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid is O=C1C[C@@](Cc2ccccc2)(C(=O)OO)[C@@](Cc2ccccc2)(C(=O)O)O1.
What is the InChIKey of (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is UYLDDMCFLBPXQN-VQTJNVASSA-N. The full InChI is InChI=1S/C20H18O7/c21-16-13-19(18(24)27-25,11-14-7-3-1-4-8-14)20(26-16,17(22)23)12-15-9-5-2-6-10-15/h1-10,25H,11-13H2,(H,22,23)/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid?
(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 91048660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).