기본 정보
- CAS
197915-36-9- 표준 SMILES
Cc1cc(SC2=C(O)CC(CCc3cccc(O)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO- InChIKey
IREQXHFFMVBBOH-UHFFFAOYSA-N- 분자식
- C31H34O5S
- 평균 분자량
- 518.7 g/mol
- 단동위원소 질량
- 518.21269535
이름 및 식별자
- 우선 이름
- 5-{[2-Tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-2,3-dihydro-4h-pyran-4-one
- IUPAC
- 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-3H-pyran-6-one
이름 및 동의어
197915-36-95-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-2,3-dihydro-4h-pyran-4-one2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(3-hydroxyphenyl)ethyl)-6-phenyl-2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyl-CHEMBL123229SCHEMBL8014126DTXSID10941591IREQXHFFMVBBOH-UHFFFAOYSA-N3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(3-hydroxy-phenyl)-ethyl]-6-phenyl-5,6-dihydro-pyran-2-one5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-3H-pyran-6-one
데이터베이스 식별자
- CAS
197915-36-9- PubChem CID
- 54682292
- DTXSID
DTXSID10941591- ChEMBL
CHEMBL123229- Nikkaji
- J898.689D
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 813
관련 반응
3건
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