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Dehydro-δ-tocopherol

CAT: 0926-CHB90972-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-CHB90972-04Size:25 mg
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CAS Number
802909-72-4
MDL Number
MFCD23103696
Smiles
CC1=CC (=CC2=C1OC (C=C2) (C) CCCC (C) CCCC (C) CCCC (C) C) O
Molecular Formula
C27H44O2
Molecular Weight
400.6 g/mol
Controlled
No

Chemical Information

Dehydro-delta-tocopherol

2H-1-Benzopyran-6-ol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)- has been reported in Stemona japonica with data available.

CAS Number802909-72-4
PubChem CID15839186
IUPAC Name2,8-dimethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP9.9
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Heavy Atom Count29
Formal Charge0
Complexity485
SMILES
CC1=CC(=CC2=C1OC(C=C2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
InChI
InChI=1S/C27H44O2/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/h15,17-22,28H,7-14,16H2,1-6H3
InChIKey
FEGYJQTVMVOWKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dehydro-delta-tocopherol
CAS: 802909-72-4
CID: 15839186
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP39.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area29.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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