오카다올
3-[11-Hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol
기본 정보
- CAS
131959-12-1- 표준 SMILES
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)CO)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C- InChIKey
ZZNQQYSOWRXXJH-UHFFFAOYSA-N- 분자식
- C44H70O12
- 평균 분자량
- 791 g/mol
- 단동위원소 질량
- 790.48672766
개요
See also: Okadaol (annotation moved to).
이름 및 식별자
- 우선 이름
- 3-[11-Hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol
- IUPAC
- 3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol
- 현지명
- 오카다올
- 영어명
- OKADAOL
- 분자식
- C44H70O12
- 분자량
- 791.02
이름 및 동의어
131959-12-13-[11-Hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diolDTXSID80657556GFA959123-[5-Hydroxy-8-(4-{8'-hydroxy-6'-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-7'-methylidenehexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl}but-3-en-2-yl)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropane-1,2-diol오카다올OKADAOL1,2-Propanediol, 3-[(2S,5R,6R,8S)-5-hydroxy-10-methyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-1,7-dioxaspiro[...
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 166 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,440
물리화학적 성질
- 끓는 점
- 909.4 · 909.4±65.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 저장 조건
- -70 °C · -70°C
- 물리적 상태
- 무색 고체.
- 산도 계수 (pKa)
- 13.39 · 13.39±0.60(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- risk_code
- 20/21/22-38
- hazard_code
- Xn
- safety_code
- 26-36
관련 반응
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