ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate

C33H40O6 — CID 11114188

IUPACditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate
SMILESC[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H40O6/c1-23(28(34)27(29(35)38-31(2,3)4)30(36)39-32(5,6)7)37-33(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h8-23,27-28,34H,1-7H3/t23-,28+/m0/s1
InChIKeyIQSNKHRINRCGAL-NEKDWFFYSA-N
MW532.68 g/mol
LogP6.04
Rot. Bonds9

About ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate

ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate (PubChem CID 11114188) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate
PubChem CID11114188
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Nameditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate
SMILESC[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H40O6/c1-23(28(34)27(29(35)38-31(2,3)4)30(36)39-32(5,6)7)37-33(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h8-23,27-28,34H,1-7H3/t23-,28+/m0/s1
InChIKeyIQSNKHRINRCGAL-NEKDWFFYSA-N
XLogP6.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate
CID 10650616
tert-butyl 2-amino-3-trityloxypropanoate
CID 68760349
1-chloroethyl (2R)-2-trityloxypropanoate
CID 155219631
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
CID 10972261
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate (CID 11114188) is ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate is C[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate?
The InChIKey is IQSNKHRINRCGAL-NEKDWFFYSA-N. The full InChI is InChI=1S/C33H40O6/c1-23(28(34)27(29(35)38-31(2,3)4)30(36)39-32(5,6)7)37-33(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h8-23,27-28,34H,1-7H3/t23-,28+/m0/s1.
What are the key properties of ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate?
ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate has a molecular weight of 532.68 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate is sourced from PubChem (CID 11114188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).