기본 정보
- CAS
197915-47-2- 표준 SMILES
Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO- InChIKey
MUMQPDFQQJCHPK-UHFFFAOYSA-N- 분자식
- C26H32O5S
- 평균 분자량
- 456.6 g/mol
- 단동위원소 질량
- 456.19704529
이름 및 식별자
- 우선 이름
- 5-{[2-Tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydro-4h-pyran-4-one
- IUPAC
- 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
이름 및 동의어
197915-47-25-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-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-(4-hydroxyphenyl)ethyl)-6-methyl-2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-CHEMBL122847DTXSID609416025-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
데이터베이스 식별자
- CAS
197915-47-2- PubChem CID
- 54688002
- DTXSID
DTXSID60941602- ChEMBL
CHEMBL122847- Nikkaji
- J898.700I
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 691
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