2-((2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione
기본 정보
- CAS
307338-73-4- 표준 SMILES
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccnc2)C(=O)C1- InChIKey
FTGCYVFTMWERHW-UHFFFAOYSA-N- 분자식
- C22H27NO4
- 평균 분자량
- 369.5 g/mol
이름 및 식별자
- 우선 이름
- 2-((2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione
- IUPAC
- 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-pyridin-3-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione
- 영어명
- 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
- 분자식
- C22H27NO4
- 분자량
- 369.45
이름 및 동의어
307338-73-42-((2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-pyridin-3-ylmethyl]-5,5-dimethylcyclohexane-1,3-dioneF1516-2282Oprea1_525997Oprea1_594349MLS000070496CHEMBL1329556HMS2287J20SMSSF-0041435STK053249
이름 더 보기
1,3-Cyclohexanedione, 2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3-pyridinylmethyl]-5,5-dimethyl-
AKOS000485451AKOS016352059SMR000009318ST021980EU-0078289VU0130139-2SR-01000493525SR-01000493525-1
데이터베이스 식별자
- CAS
307338-73-4- ChEMBL
CHEMBL1329556
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 84.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 668
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