(1R,2S,3S,4R,5R)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
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기본 정보
- CAS
1210344-30-1- 표준 SMILES
CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1- InChIKey
MCIACXAZCBVDEE-VNXMGFANSA-N- 분자식
- C22H25ClO7
- 평균 분자량
- 436.9 g/mol
이름 및 식별자
- 우선 이름
- (1R,2S,3S,4R,5R)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
- IUPAC
- (1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
- 영어명
- (1R,2S,3S,4R,5R)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
- 분자식
- C44H46O9
- 분자량
- 718.83
이름 및 동의어
(1R,2S,3S,4R,5R)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triolSCHEMBL25243562NCGC00378889-01NCGC00378889-02PD012579BRD-K10071630-001-01-0Empagliflozin Impurity 213 pound Ertugliflozin Diastereomer pound(c)(1R,2S,3S,4R,5R)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol(3R,4S,5S)-3,4,5-tris-benzyloxy-6,6-bis-(4-methoxybenzyloxymethyl)tetrahydropyran-2-one(3R,4S,5S)-3,4,5-tris(benzyloxy)-6,6-bis(((4-methoxybenzyl)oxy)methyl)tetrahydro-2H-pyran-2-onePlease quote for 25g/50g of 3R,4S,5S)-3,4,5-tris-benzyloxy-6,6-bis-(4-Methoxy-benzyloxy-methyl)-tetD-xylo-Hexonic acid, 5-C-[[(4-methoxyphenyl)methoxy]methyl]-6-O-[(4-methoxyphenyl)methyl]-2,3,4-tris-O-(phenylmethyl)-, δ-lactone
데이터베이스 식별자
- CAS
1210344-30-1- Nikkaji
- J3.225.464K
물성
구조 계산 물성보충 중
- XLogP
- 1.7
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 586
물리화학적 성질
- 끓는 점
- 806.6 · 806.6±65.0 °C(Predicted)
- 밀도
- 1.23 · 1.23±0.1 g/cm3(Predicted)
화학 및 산업
응용 분야
용도(1R,2S,3S,4R,5R)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is an ertugliflozin impurity with potential research applications, Ertugliflozin (CAS: 1210344-57-2) is explored for long term efficacy and safety for treatment of type-2 diabetes.
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