1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate

C36H38O6 — CID 10393151

IUPAC1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate
SMILESCOC(=O)CCCC[C@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H38O6/c1-40-34(38)25-15-14-24-33(37)32(35(39)41-26-28-16-6-2-7-17-28)27-42-36(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,16-23,32-33,37H,14-15,24-27H2,1H3/t32-,33-/m0/s1
InChIKeyGRAZADBQIPMWBT-LQJZCPKCSA-N
MW566.69 g/mol
LogP6.45
Rot. Bonds15

About 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate

1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate (PubChem CID 10393151) has the molecular formula C36H38O6 and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate.

Molecular Properties

Compound Name1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate
PubChem CID10393151
Molecular FormulaC36H38O6
Molecular Weight566.69 g/mol
Exact Mass566.27
IUPAC Name1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate
SMILESCOC(=O)CCCC[C@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H38O6/c1-40-34(38)25-15-14-24-33(37)32(35(39)41-26-28-16-6-2-7-17-28)27-42-36(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,16-23,32-33,37H,14-15,24-27H2,1H3/t32-,33-/m0/s1
InChIKeyGRAZADBQIPMWBT-LQJZCPKCSA-N
XLogP6.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
CID 10258249
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
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
methyl 5-trityloxypentanoate
CID 171841896
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
(2S)-2-(phenylmethoxycarbonylamino)-3-trityloxypropanoic acid
CID 56777141
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
CID 10484122
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate?
The IUPAC name of 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate (CID 10393151) is 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate.
What is the SMILES notation for 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate?
The canonical SMILES for 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate is COC(=O)CCCC[C@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate?
The InChIKey is GRAZADBQIPMWBT-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H38O6/c1-40-34(38)25-15-14-24-33(37)32(35(39)41-26-28-16-6-2-7-17-28)27-42-36(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,16-23,32-33,37H,14-15,24-27H2,1H3/t32-,33-/m0/s1.
What are the key properties of 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate?
1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate has a molecular weight of 566.69 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate is sourced from PubChem (CID 10393151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).