dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate

C50H48O8 — CID 10485371

IUPACdimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(CCc2cccc(CC[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)c2)cc1C(=O)OC
InChIInChI=1S/C50H48O8/c1-55-47(52)43-30-28-38(33-44(43)48(53)56-2)27-26-36-18-15-19-37(32-36)29-31-46(51)45(49(54)57-34-39-16-7-3-8-17-39)35-58-50(40-20-9-4-10-21-40,41-22-11-5-12-23-41)42-24-13-6-14-25-42/h3-25,28,30,32-33,45-46,51H,26-27,29,31,34-35H2,1-2H3/t45-,46-/m1/s1
InChIKeyKHENKORVUPFTRW-AWSIMMLFSA-N
MW776.93 g/mol
LogP8.71
Rot. Bonds18

About dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate

dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate (PubChem CID 10485371) has the molecular formula C50H48O8 and a molecular weight of 776.93 g/mol. Its IUPAC name is dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
PubChem CID10485371
Molecular FormulaC50H48O8
Molecular Weight776.93 g/mol
Exact Mass776.33
IUPAC Namedimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(CCc2cccc(CC[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)c2)cc1C(=O)OC
InChIInChI=1S/C50H48O8/c1-55-47(52)43-30-28-38(33-44(43)48(53)56-2)27-26-36-18-15-19-37(32-36)29-31-46(51)45(49(54)57-34-39-16-7-3-8-17-39)35-58-50(40-20-9-4-10-21-40,41-22-11-5-12-23-41)42-24-13-6-14-25-42/h3-25,28,30,32-33,45-46,51H,26-27,29,31,34-35H2,1-2H3/t45-,46-/m1/s1
InChIKeyKHENKORVUPFTRW-AWSIMMLFSA-N
XLogP8.71
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate with MolForge

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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
(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
CID 10484122
1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate
CID 10393151
methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
CID 10451906
(2R,3R)-3-hydroxy-5-(3-phenyldiazenylphenyl)-2-(trityloxymethyl)pentanoic acid
CID 10415617
methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
CID 10367087
methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate
CID 10320054
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
(2S)-2-(phenylmethoxycarbonylamino)-3-trityloxypropanoic acid
CID 56777141
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
benzyl 3-ethoxy-2-hydroxy-3,3-diphenylpropanoate
CID 57122421

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate (CID 10485371) is dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(CCc2cccc(CC[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)c2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate?
The InChIKey is KHENKORVUPFTRW-AWSIMMLFSA-N. The full InChI is InChI=1S/C50H48O8/c1-55-47(52)43-30-28-38(33-44(43)48(53)56-2)27-26-36-18-15-19-37(32-36)29-31-46(51)45(49(54)57-34-39-16-7-3-8-17-39)35-58-50(40-20-9-4-10-21-40,41-22-11-5-12-23-41)42-24-13-6-14-25-42/h3-25,28,30,32-33,45-46,51H,26-27,29,31,34-35H2,1-2H3/t45-,46-/m1/s1.
What are the key properties of dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate?
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate has a molecular weight of 776.93 g/mol, XLogP of 8.71, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 10485371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).