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25612-59-3 molecular structure
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(2R)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol

ChemBase ID: 157387
Molecular Formular: C27H40O2
Molecular Mass: 396.6053
Monoisotopic Mass: 396.30283052
SMILES and InChIs

SMILES:
Cc1cc(cc2c1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
Canonical SMILES:
C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C
InChI:
InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/t27-/m1/s1
InChIKey:
ODADKLYLWWCHNB-HHHXNRCGSA-N

Cite this record

CBID:157387 http://www.chembase.cn/molecule-157387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol
IUPAC Traditional name
(2R)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol
Synonyms
(R)-δ-Tocotrienol
8-Methyltocotrienol
[R-(E,E)]-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
δ-Tocotrienol
(R)-δ-生育三烯醇
8-甲基生育三烯醇
[R-(E,E)]-3,4-二氢-2,8-二甲基-2-(4,8,12-三甲基-3,7,11-十三碳三烯基)-2H-1-苯并吡喃-6-醇
δ-生育三烯醇
CAS Number
25612-59-3
MDL Number
MFCD11045309
PubChem SID
162251524
PubChem CID
5282350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
69745 external link Add to cart Please log in.
Data Source Data ID
PubChem 5282350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.141675  H Acceptors
H Donor LogD (pH = 5.5) 8.264126 
LogD (pH = 7.4) 8.263353  Log P 8.264136 
Molar Refractivity 127.8417 cm3 Polarizability 48.74618 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C27H40O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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