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tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfonyl]methyl}-1,3-dioxan-4-yl]acetate
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ChemBase ID:
163308
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Molecular Formular:
C20H28N4O6S
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Molecular Mass:
452.52452
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Monoisotopic Mass:
452.17295564
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SMILES and InChIs
SMILES:
n1(c(nnn1)S(=O)(=O)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)c1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@H](OC(O1)(C)C)CS(=O)(=O)c1nnnn1c1ccccc1
InChI:
InChI=1S/C20H28N4O6S/c1-19(2,3)30-17(25)12-15-11-16(29-20(4,5)28-15)13-31(26,27)18-21-22-23-24(18)14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKey:
QAFXEEKHWKXHQY-CVEARBPZSA-N
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Cite this record
CBID:163308 http://www.chembase.cn/molecule-163308.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfonyl]methyl}-1,3-dioxan-4-yl]acetate
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IUPAC Traditional name
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tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyl-1,2,3,4-tetrazol-5-ylsulfonyl)methyl]-1,3-dioxan-4-yl]acetate
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Synonyms
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2,4,6-Trideoxy-3,5-O-(1-methylethylidene)-6-[(1-phenyl-1H-tetrazol-5-yl)sulfonyl]-D-erythro-hexanoic Acid 1,1-Dimethylethyl Ester
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tert-Butyl 2-[(4R,6S)-2,2-Dimethyl-6-[(1-phenyl-1H-terazol-5-ylsulfonyl)methyl]-1,3-dioxan-4-yl]acetate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.585299
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H Acceptors
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8
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H Donor
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0
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LogD (pH = 5.5)
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2.1039822
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LogD (pH = 7.4)
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2.1039822
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Log P
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2.1039822
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Molar Refractivity
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114.3293 cm3
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Polarizability
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45.27823 Å3
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Polar Surface Area
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122.5 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent