methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C28H26NO5P — CID 98167913

IUPACmethyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26NO5P/c1-28(2)33-25(26(34-28)27(31)32-3)24(30)23(19-29)35(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,25-26H,1-3H3/t25-,26+/m0/s1
InChIKeyYKHKJDLJSRXRKT-IZZNHLLZSA-N
MW487.49 g/mol
LogP2.94
Rot. Bonds6

About methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 98167913) has the molecular formula C28H26NO5P and a molecular weight of 487.49 g/mol. Its IUPAC name is methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID98167913
Molecular FormulaC28H26NO5P
Molecular Weight487.49 g/mol
Exact Mass487.15
IUPAC Namemethyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26NO5P/c1-28(2)33-25(26(34-28)27(31)32-3)24(30)23(19-29)35(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,25-26H,1-3H3/t25-,26+/m0/s1
InChIKeyYKHKJDLJSRXRKT-IZZNHLLZSA-N
XLogP2.94
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 98167913) is methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is YKHKJDLJSRXRKT-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H26NO5P/c1-28(2)33-25(26(34-28)27(31)32-3)24(30)23(19-29)35(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,25-26H,1-3H3/t25-,26+/m0/s1.
What are the key properties of methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 98167913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).