dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate

C34H35O8P — CID 140995336

IUPACdibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate
SMILESO=C(CCC(COP(=O)(Cc1ccccc1)OC(O)c1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H35O8P/c35-32(39-23-27-13-5-1-6-14-27)22-21-31(33(36)40-24-28-15-7-2-8-16-28)25-41-43(38,26-29-17-9-3-10-18-29)42-34(37)30-19-11-4-12-20-30/h1-20,31,34,37H,21-26H2
InChIKeyAAHINNKZDILCQE-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.99
Rot. Bonds16

About dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate

dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate (PubChem CID 140995336) has the molecular formula C34H35O8P and a molecular weight of 602.62 g/mol. Its IUPAC name is dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate
PubChem CID140995336
Molecular FormulaC34H35O8P
Molecular Weight602.62 g/mol
Exact Mass602.21
IUPAC Namedibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate
SMILESO=C(CCC(COP(=O)(Cc1ccccc1)OC(O)c1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H35O8P/c35-32(39-23-27-13-5-1-6-14-27)22-21-31(33(36)40-24-28-15-7-2-8-16-28)25-41-43(38,26-29-17-9-3-10-18-29)42-34(37)30-19-11-4-12-20-30/h1-20,31,34,37H,21-26H2
InChIKeyAAHINNKZDILCQE-UHFFFAOYSA-N
XLogP6.99
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate with MolForge

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

Launch Full Analysis

Related Compounds

dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
CID 11050062
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
CID 57030534
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
CID 54353454
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl (4S)-4-fluoropentanoate
CID 162416936

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate?
The IUPAC name of dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate (CID 140995336) is dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate?
The canonical SMILES for dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate is O=C(CCC(COP(=O)(Cc1ccccc1)OC(O)c1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate?
The InChIKey is AAHINNKZDILCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O8P/c35-32(39-23-27-13-5-1-6-14-27)22-21-31(33(36)40-24-28-15-7-2-8-16-28)25-41-43(38,26-29-17-9-3-10-18-29)42-34(37)30-19-11-4-12-20-30/h1-20,31,34,37H,21-26H2.
What are the key properties of dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate?
dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate has a molecular weight of 602.62 g/mol, XLogP of 6.99, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate is sourced from PubChem (CID 140995336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).