dibenzyl 2,3-dihydroxybutanedioate

C18H18O6 — CID 2817254

IUPACdibenzyl 2,3-dihydroxybutanedioate
SMILESO=C(OCc1ccccc1)C(O)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O6/c19-15(17(21)23-11-13-7-3-1-4-8-13)16(20)18(22)24-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2
InChIKeyLCKIPSGLXMCAOF-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.20
Rot. Bonds7

About dibenzyl 2,3-dihydroxybutanedioate

dibenzyl 2,3-dihydroxybutanedioate (PubChem CID 2817254) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is dibenzyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedibenzyl 2,3-dihydroxybutanedioate
PubChem CID2817254
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namedibenzyl 2,3-dihydroxybutanedioate
SMILESO=C(OCc1ccccc1)C(O)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O6/c19-15(17(21)23-11-13-7-3-1-4-8-13)16(20)18(22)24-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2
InChIKeyLCKIPSGLXMCAOF-UHFFFAOYSA-N
XLogP1.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,3-dihydroxybutanedioate?
The IUPAC name of dibenzyl 2,3-dihydroxybutanedioate (CID 2817254) is dibenzyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for dibenzyl 2,3-dihydroxybutanedioate?
The canonical SMILES for dibenzyl 2,3-dihydroxybutanedioate is O=C(OCc1ccccc1)C(O)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2,3-dihydroxybutanedioate?
The InChIKey is LCKIPSGLXMCAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c19-15(17(21)23-11-13-7-3-1-4-8-13)16(20)18(22)24-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2.
What are the key properties of dibenzyl 2,3-dihydroxybutanedioate?
dibenzyl 2,3-dihydroxybutanedioate has a molecular weight of 330.34 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 2817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).