(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid

C41H40O6 — CID 10484122

IUPAC(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
SMILESCOC(=O)c1ccc(CCc2cccc(CC[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)c2)cc1
InChIInChI=1S/C41H40O6/c1-46-40(45)33-25-22-30(23-26-33)20-21-31-12-11-13-32(28-31)24-27-38(42)37(39(43)44)29-47-41(34-14-5-2-6-15-34,35-16-7-3-8-17-35)36-18-9-4-10-19-36/h2-19,22-23,25-26,28,37-38,42H,20-21,24,27,29H2,1H3,(H,43,44)/t37-,38-/m1/s1
InChIKeyUDMUWAGHYGOFSL-XPSQVAKYSA-N
MW628.76 g/mol
LogP7.26
Rot. Bonds15

About (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid

(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid (PubChem CID 10484122) has the molecular formula C41H40O6 and a molecular weight of 628.76 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
PubChem CID10484122
Molecular FormulaC41H40O6
Molecular Weight628.76 g/mol
Exact Mass628.28
IUPAC Name(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
SMILESCOC(=O)c1ccc(CCc2cccc(CC[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)c2)cc1
InChIInChI=1S/C41H40O6/c1-46-40(45)33-25-22-30(23-26-33)20-21-31-12-11-13-32(28-31)24-27-38(42)37(39(43)44)29-47-41(34-14-5-2-6-15-34,35-16-7-3-8-17-35)36-18-9-4-10-19-36/h2-19,22-23,25-26,28,37-38,42H,20-21,24,27,29H2,1H3,(H,43,44)/t37-,38-/m1/s1
InChIKeyUDMUWAGHYGOFSL-XPSQVAKYSA-N
XLogP7.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
CID 22610383
methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
CID 10258249
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
CID 10485371
(2R,3R)-3-hydroxy-5-(3-phenyldiazenylphenyl)-2-(trityloxymethyl)pentanoic acid
CID 10415617
methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
CID 10451906
methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
CID 10367087
1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate
CID 10393151
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid?
The IUPAC name of (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid (CID 10484122) is (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid.
What is the SMILES notation for (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid?
The canonical SMILES for (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid is COC(=O)c1ccc(CCc2cccc(CC[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)c2)cc1.
What is the InChIKey of (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid?
The InChIKey is UDMUWAGHYGOFSL-XPSQVAKYSA-N. The full InChI is InChI=1S/C41H40O6/c1-46-40(45)33-25-22-30(23-26-33)20-21-31-12-11-13-32(28-31)24-27-38(42)37(39(43)44)29-47-41(34-14-5-2-6-15-34,35-16-7-3-8-17-35)36-18-9-4-10-19-36/h2-19,22-23,25-26,28,37-38,42H,20-21,24,27,29H2,1H3,(H,43,44)/t37-,38-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid?
(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid has a molecular weight of 628.76 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid is sourced from PubChem (CID 10484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).