dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate

C27H27O6P — CID 87643982

IUPACdibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
SMILESO=PC(OCc1ccccc1)C(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H27O6P/c28-25(31-18-21-10-4-1-5-11-21)17-16-24(26(29)32-19-22-12-6-2-7-13-22)27(34-30)33-20-23-14-8-3-9-15-23/h1-15,24,27H,16-20H2
InChIKeyTWIMIZFMQONGPA-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.70
Rot. Bonds13

About dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate

dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate (PubChem CID 87643982) has the molecular formula C27H27O6P and a molecular weight of 478.48 g/mol. Its IUPAC name is dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
PubChem CID87643982
Molecular FormulaC27H27O6P
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Namedibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
SMILESO=PC(OCc1ccccc1)C(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H27O6P/c28-25(31-18-21-10-4-1-5-11-21)17-16-24(26(29)32-19-22-12-6-2-7-13-22)27(34-30)33-20-23-14-8-3-9-15-23/h1-15,24,27H,16-20H2
InChIKeyTWIMIZFMQONGPA-UHFFFAOYSA-N
XLogP5.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
CID 54353454
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
CID 140967906
benzyl (4S)-4-fluoropentanoate
CID 162416936
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate?
The IUPAC name of dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate (CID 87643982) is dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate.
What is the SMILES notation for dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate?
The canonical SMILES for dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate is O=PC(OCc1ccccc1)C(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate?
The InChIKey is TWIMIZFMQONGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27O6P/c28-25(31-18-21-10-4-1-5-11-21)17-16-24(26(29)32-19-22-12-6-2-7-13-22)27(34-30)33-20-23-14-8-3-9-15-23/h1-15,24,27H,16-20H2.
What are the key properties of dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate?
dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate has a molecular weight of 478.48 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate is sourced from PubChem (CID 87643982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).