기본 정보
- CAS
261929-52-6- 표준 SMILES
Cc1c(C)c2c(c(C)c1OCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2- InChIKey
LCFWOFKPFDWYLR-CEFNRUSXSA-N- 분자식
- C31H52O4
- 평균 분자량
- 488.7 g/mol
- 단동위원소 질량
- 488.38656014
개요
Alpha-tocopheryloxyacetic acid is a monocarboxylic acid that is (R,R,R)-alpha-tocopherol in which the hydroxy group at position 6 is replaced by a carboxymethoxy group. It is a nonhydrolyzable ether analog of vitamin E that exhibits anticancer properties. It has a role as an autophagy inducer, an antineoplastic agent and an apoptosis inducer. It is a member of chromanes, a monocarboxylic acid and an aromatic ether. It is functionally related to a (R,R,R)-alpha-tocopherol.
이름 및 식별자
- 우선 이름
- Alpha-tocopheryloxyacetic Acid
- IUPAC
- 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
- 영어명
- Acetic acid, 2-[[(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl]oxy]-
- 분자식
- C31H52O4
- 분자량
- 488.74
이름 및 동의어
alpha-TEAalpha-tocopheryloxyacetic acid.alpha.-tea.alpha.-tocopheryloxyacetic acidUNII-JW7FJR3ZLY261929-52-62,5,7,8-Tetramethyl-2R-(4R,8R,12-trimethyltridecyl)chroman-6-yloxyacetic acidAcetic acid, (((2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl)oxy)-2,5,7,8-tetramethyl-2R-(4R,8R,12-trimethyltridecyl)chroman-6-yloxy acetic acida-TEARefChem:1113982,5,7,8-tetramethyl-(2r-(4r,8r,12-trimethyltridecyl) chroman-6-yloxy) acetic acid
이름 더 보기
2-(((R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl)oxy)acetic acidAcetic acid, 2-[[(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl]oxy]-
alpha-TEA cpdJW7FJR3ZLY({(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl}oxy)acetic acidaTEAalpha-tocopheryloxy acetic acidSCHEMBL2142535CHEMBL2152999DTXSID8041167
데이터베이스 식별자
- CAS
261929-52-6- PubChem CID
- 9913401
- DTXSID
DTXSID8041167- ChEMBL
CHEMBL2152999- ChEBI
CHEBI:194185- UNII
- JW7FJR3ZLY
- Nikkaji
- J2.220.160C
물성
구조 계산 물성
- XLogP
- 10.6
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 619
물리화학적 성질
- 끓는 점
- 579.9 · 579.9±50.0 °C(Predicted)
- 밀도
- 0.978 · 0.978±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.23 · 3.23±0.10(Predicted)
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