benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol

C48H50O9 — CID 159690571

IUPACbenzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol
SMILESO=C(O)[C@H](Cc1ccccc1)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](Cc1ccccc1)OCc1ccccc1.OC(O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C23H22O3.C16H16O3.C9H12O3/c24-23(26-18-21-14-8-3-9-15-21)22(16-19-10-4-1-5-11-19)25-17-20-12-6-2-7-13-20;17-16(18)15(11-13-7-3-1-4-8-13)19-12-14-9-5-2-6-10-14;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-15,22H,16-18H2;1-10,15H,11-12H2,(H,17,18);1-5,8-12H,6H2/t22-;15-;8-/m000/s1
InChIKeyMWIXRGJGDSEWCP-FFQUVZCGSA-N
MW770.92 g/mol
LogP7.36
Rot. Bonds17

About benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol

benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol (PubChem CID 159690571) has the molecular formula C48H50O9 and a molecular weight of 770.92 g/mol. Its IUPAC name is benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol.

Molecular Properties

Compound Namebenzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol
PubChem CID159690571
Molecular FormulaC48H50O9
Molecular Weight770.92 g/mol
Exact Mass770.35
IUPAC Namebenzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol
SMILESO=C(O)[C@H](Cc1ccccc1)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](Cc1ccccc1)OCc1ccccc1.OC(O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C23H22O3.C16H16O3.C9H12O3/c24-23(26-18-21-14-8-3-9-15-21)22(16-19-10-4-1-5-11-19)25-17-20-12-6-2-7-13-20;17-16(18)15(11-13-7-3-1-4-8-13)19-12-14-9-5-2-6-10-14;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-15,22H,16-18H2;1-10,15H,11-12H2,(H,17,18);1-5,8-12H,6H2/t22-;15-;8-/m000/s1
InChIKeyMWIXRGJGDSEWCP-FFQUVZCGSA-N
XLogP7.36
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol 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

(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
2-phenylmethoxybutanoic acid
CID 11816388
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
(2S)-1-phenyl-2-phenylmethoxypentan-3-one
CID 11807696
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
CID 54215648

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol?
The IUPAC name of benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol (CID 159690571) is benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol.
What is the SMILES notation for benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol?
The canonical SMILES for benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol is O=C(O)[C@H](Cc1ccccc1)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](Cc1ccccc1)OCc1ccccc1.OC(O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol?
The InChIKey is MWIXRGJGDSEWCP-FFQUVZCGSA-N. The full InChI is InChI=1S/C23H22O3.C16H16O3.C9H12O3/c24-23(26-18-21-14-8-3-9-15-21)22(16-19-10-4-1-5-11-19)25-17-20-12-6-2-7-13-20;17-16(18)15(11-13-7-3-1-4-8-13)19-12-14-9-5-2-6-10-14;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-15,22H,16-18H2;1-10,15H,11-12H2,(H,17,18);1-5,8-12H,6H2/t22-;15-;8-/m000/s1.
What are the key properties of benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol?
benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol has a molecular weight of 770.92 g/mol, XLogP of 7.36, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol is sourced from PubChem (CID 159690571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).