methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate

C48H46O6 — CID 22610383

IUPACmethyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCc2cccc(CC[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C48H46O6/c1-52-46(50)40-21-15-20-38(33-40)29-28-36-18-14-19-37(32-36)30-31-45(49)44(47(51)53-34-39-16-6-2-7-17-39)35-54-48(41-22-8-3-9-23-41,42-24-10-4-11-25-42)43-26-12-5-13-27-43/h2-27,32-33,44-45,49H,28-31,34-35H2,1H3/t44-,45+/m0/s1
InChIKeyITIVXVQZVPKHFC-YWPUXERESA-N
MW718.89 g/mol
LogP8.92
Rot. Bonds17

About methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate

methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate (PubChem CID 22610383) has the molecular formula C48H46O6 and a molecular weight of 718.89 g/mol. Its IUPAC name is methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
PubChem CID22610383
Molecular FormulaC48H46O6
Molecular Weight718.89 g/mol
Exact Mass718.33
IUPAC Namemethyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCc2cccc(CC[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C48H46O6/c1-52-46(50)40-21-15-20-38(33-40)29-28-36-18-14-19-37(32-36)30-31-45(49)44(47(51)53-34-39-16-6-2-7-17-39)35-54-48(41-22-8-3-9-23-41,42-24-10-4-11-25-42)43-26-12-5-13-27-43/h2-27,32-33,44-45,49H,28-31,34-35H2,1H3/t44-,45+/m0/s1
InChIKeyITIVXVQZVPKHFC-YWPUXERESA-N
XLogP8.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate with MolForge

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Related Compounds

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-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
CID 10484122
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
(2R,3R)-3-hydroxy-5-(3-phenyldiazenylphenyl)-2-(trityloxymethyl)pentanoic acid
CID 10415617
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate (CID 22610383) is methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate is COC(=O)c1cccc(CCc2cccc(CC[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate?
The InChIKey is ITIVXVQZVPKHFC-YWPUXERESA-N. The full InChI is InChI=1S/C48H46O6/c1-52-46(50)40-21-15-20-38(33-40)29-28-36-18-14-19-37(32-36)30-31-45(49)44(47(51)53-34-39-16-6-2-7-17-39)35-54-48(41-22-8-3-9-23-41,42-24-10-4-11-25-42)43-26-12-5-13-27-43/h2-27,32-33,44-45,49H,28-31,34-35H2,1H3/t44-,45+/m0/s1.
What are the key properties of methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate?
methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate has a molecular weight of 718.89 g/mol, XLogP of 8.92, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate is sourced from PubChem (CID 22610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).