기본 정보
- CAS
139484-14-3- 표준 SMILES
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)=C(O)C1- InChIKey
HVQXWPKBPBCTBE-UHFFFAOYSA-N- 분자식
- C21H26O4S
- 평균 분자량
- 374.5 g/mol
이름 및 식별자
- 우선 이름
- 3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
- IUPAC
- 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohex-2-en-1-one
- 영어명
- 3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
- 분자식
- C21H26O4S
- 분자량
- 374.49
이름 및 동의어
139484-14-33-hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(thiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohex-2-en-1-oneMFCD01567676CHEMBL5573168PFA48414AKOS022169505MS-79512,2'-(Thiophen-2-ylmethylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxo-cyclohexen-1-yl)-(2-thienyl)methyl]-5,5-dimethyl-cyclohex-2-en-1-one2-Cyclohexen-1-one, 2,2'-(2-thienylmethylene)bis[3-hydroxy-5,5-dimethyl-
데이터베이스 식별자
- CAS
139484-14-3- ChEMBL
CHEMBL5573168
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 647
물리화학적 성질
- 끓는 점
- 535.8 · 535.8±50.0 °C(Predicted)
- 밀도
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.43 · 4.43±0.42(Predicted)
화학 및 산업
공급사5 곳
Key Organics Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
MENAI[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
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