ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate

C26H34O6 — CID 10972261

IUPACditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H](O)[C@@H](OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O6/c1-25(2,3)31-23(28)20(24(29)32-26(4,5)6)21(27)22(19-15-11-8-12-16-19)30-17-18-13-9-7-10-14-18/h7-16,20-22,27H,17H2,1-6H3/t21-,22+/m1/s1
InChIKeyWHMQRMBSHDBFBK-YADHBBJMSA-N
MW442.55 g/mol
LogP4.61
Rot. Bonds8

About ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate

ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate (PubChem CID 10972261) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
PubChem CID10972261
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Nameditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H](O)[C@@H](OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O6/c1-25(2,3)31-23(28)20(24(29)32-26(4,5)6)21(27)22(19-15-11-8-12-16-19)30-17-18-13-9-7-10-14-18/h7-16,20-22,27H,17H2,1-6H3/t21-,22+/m1/s1
InChIKeyWHMQRMBSHDBFBK-YADHBBJMSA-N
XLogP4.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
CID 67771240
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
(2S)-1-[(1R,2R)-1,2-diphenyl-2-phenylmethoxyethoxy]-2-methylbutan-2-amine
CID 102123059
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate (CID 10972261) is ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H](O)[C@@H](OCc1ccccc1)c1ccccc1.
What is the InChIKey of ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate?
The InChIKey is WHMQRMBSHDBFBK-YADHBBJMSA-N. The full InChI is InChI=1S/C26H34O6/c1-25(2,3)31-23(28)20(24(29)32-26(4,5)6)21(27)22(19-15-11-8-12-16-19)30-17-18-13-9-7-10-14-18/h7-16,20-22,27H,17H2,1-6H3/t21-,22+/m1/s1.
What are the key properties of ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate?
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate has a molecular weight of 442.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate is sourced from PubChem (CID 10972261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).