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(2R)-2,8-dimethyl-5-[morpholin-4-yl(2H2)methyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
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ChemBase ID:
174824
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Molecular Formular:
C32H55NO3
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Molecular Mass:
501.784
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Monoisotopic Mass:
501.41819463
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SMILES and InChIs
SMILES:
c1(cc(c(c2c1O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)CN1CCOCC1)O)C
Canonical SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2CN1CCOCC1)O
InChI:
InChI=1S/C32H55NO3/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-16-32(6)17-15-28-29(23-33-18-20-35-21-19-33)30(34)22-27(5)31(28)36-32/h22,24-26,34H,7-21,23H2,1-6H3/t25-,26-,32-/m1/s1
InChIKey:
NHGONPYIGRKKFZ-ZAOJZYTHSA-N
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Cite this record
CBID:174824 http://www.chembase.cn/molecule-174824.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-2,8-dimethyl-5-[morpholin-4-yl(2H2)methyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
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IUPAC Traditional name
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(2R)-2,8-dimethyl-5-[morpholin-4-yl(2H2)methyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol
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Synonyms
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(2R)-3,4-Dihydro-2,8-dimethyl-5-(4-morpholinylmethyl)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
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5-(4-Morpholinylmethyl) δ-Tocopherol
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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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9.35882
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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7.4433193
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LogD (pH = 7.4)
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8.959442
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Log P
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9.203771
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Molar Refractivity
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152.9089 cm3
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Polarizability
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60.12441 Å3
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Polar Surface Area
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41.93 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent