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

C40H38O6 — CID 10258249

IUPACmethyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
SMILESCOC(=O)c1cccc(CC[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C40H38O6/c1-44-38(42)32-18-14-17-30(27-32)25-26-37(41)36(39(43)45-28-31-15-6-2-7-16-31)29-46-40(33-19-8-3-9-20-33,34-21-10-4-11-22-34)35-23-12-5-13-24-35/h2-24,27,36-37,41H,25-26,28-29H2,1H3/t36-,37-/m0/s1
InChIKeyRTPVBXSRJNNJPU-BCRBLDSWSA-N
MW614.74 g/mol
LogP7.14
Rot. Bonds14

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

methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate (PubChem CID 10258249) has the molecular formula C40H38O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
PubChem CID10258249
Molecular FormulaC40H38O6
Molecular Weight614.74 g/mol
Exact Mass614.27
IUPAC Namemethyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
SMILESCOC(=O)c1cccc(CC[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C40H38O6/c1-44-38(42)32-18-14-17-30(27-32)25-26-37(41)36(39(43)45-28-31-15-6-2-7-16-31)29-46-40(33-19-8-3-9-20-33,34-21-10-4-11-22-34)35-23-12-5-13-24-35/h2-24,27,36-37,41H,25-26,28-29H2,1H3/t36-,37-/m0/s1
InChIKeyRTPVBXSRJNNJPU-BCRBLDSWSA-N
XLogP7.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate 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

methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
CID 22610383
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
CID 10485371
methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
CID 10451906
(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
CID 10484122
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
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
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate?
The IUPAC name of methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate (CID 10258249) is methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate.
What is the SMILES notation for methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate?
The canonical SMILES for methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate is COC(=O)c1cccc(CC[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate?
The InChIKey is RTPVBXSRJNNJPU-BCRBLDSWSA-N. The full InChI is InChI=1S/C40H38O6/c1-44-38(42)32-18-14-17-30(27-32)25-26-37(41)36(39(43)45-28-31-15-6-2-7-16-31)29-46-40(33-19-8-3-9-20-33,34-21-10-4-11-22-34)35-23-12-5-13-24-35/h2-24,27,36-37,41H,25-26,28-29H2,1H3/t36-,37-/m0/s1.
What are the key properties of methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate?
methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate has a molecular weight of 614.74 g/mol, XLogP of 7.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate is sourced from PubChem (CID 10258249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).