(1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
기본 정보
- CAS
862499-50-1- 표준 SMILES
CO[C@@]1(C)C[C@@]2(C)C=C(Cc3ccccc3)[C@@H]1C=C2CC(C)C- InChIKey
ACWLDJOHMGJACE-BDTNDASRSA-N- 분자식
- C22H30O
- 평균 분자량
- 310.5 g/mol
- 단동위원소 질량
- 310.22966558
이름 및 식별자
- 우선 이름
- (1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
- IUPAC
- (1S,4S,8S)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene
- 영어명
- (1S,4S,8S)-5-Benzyl-8-methoxy-1,8-dimethyl-2-(2'-methylpropyl)-bicyclo [2.2.2]octa-2,5-diene
- 분자식
- C22H30O
- 분자량
- 310.47
이름 및 동의어
862499-50-1(1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene(1S,4S,8S)-5-Benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-dieneSCHEMBL29573452DTXSID00479171(1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene, 97%(1s,4s,8s)-5-benzyl-2-isobutyl-8-methoxy-1,8-dimethyl-2-bicyclo[2.2.2]octa-2,5-diene(1S,4S,8S)-5-Benzyl-8-methoxy-1,8-dimethyl-2-(2'-methylpropyl)-bicyclo [2.2.2]octa-2,5-dieneBicyclo[2.2.2]octa-2,5-diene, 8-methoxy-1,8-dimethyl-2-(2-methylpropyl)-5-(phenylmethyl)-, (1S,4S,8S)-(1S,4S,8S) Carreira DOLEFIN Ligand, (1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethyl-2-bicyclo[2.2.2]octa-2,5-diene
데이터베이스 식별자
- CAS
862499-50-1- PubChem CID
- 12173574
- DTXSID
DTXSID00479171- Nikkaji
- J2.216.771E
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 9.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 494
물리화학적 성질
- 끓는 점
- 392.1 · 392.1±42.0 °C(Predicted)
- 밀도
- 1 · 1.00±0.1 g/cm3(Predicted)
- 굴절률
- 20 · n20/D1.522
- 물리적 상태
- liquid
- InChI
- 1S/C22H30O/c1-16(2)11-19-13-20-18(12-17-9-7-6-8-10-17)14-21(19,3)15-22(20,4)23-5/h6-10,13-14,16,20H,11-12,15H2,1-5H3/t20-,21+,22-/m0/s1
- InChIKey
- ACWLDJOHMGJACE-BDTNDASRSA-N
- SMILES
- CO[C@@]1(C)C[C@@]2(C)C=C(Cc3ccccc3)[C@@H]1C=C2CC(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Carreira DOLEFIN Ligands
일반 설명(1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene, an enantiopure diene ligand developed by Carreira, is most commonly used in asymmetric catalysis. It is generally prepared from commercially available (R)-carvone.
관련 반응
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