dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate

C23H24O5 — CID 11025308

IUPACdibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESO=C1CCC[C@@H](C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24O5/c24-20-13-7-12-19(14-20)21(22(25)27-15-17-8-3-1-4-9-17)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2/t19-/m1/s1
InChIKeyJBDPMSUIIDZEPI-LJQANCHMSA-N
MW380.44 g/mol
LogP3.85
Rot. Bonds7

About dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate

dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate (PubChem CID 11025308) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
PubChem CID11025308
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Namedibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESO=C1CCC[C@@H](C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24O5/c24-20-13-7-12-19(14-20)21(22(25)27-15-17-8-3-1-4-9-17)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2/t19-/m1/s1
InChIKeyJBDPMSUIIDZEPI-LJQANCHMSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate (CID 11025308) is dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate is O=C1CCC[C@@H](C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The InChIKey is JBDPMSUIIDZEPI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24O5/c24-20-13-7-12-19(14-20)21(22(25)27-15-17-8-3-1-4-9-17)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2/t19-/m1/s1.
What are the key properties of dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate?
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate has a molecular weight of 380.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate is sourced from PubChem (CID 11025308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).