CAS 65527-31-3 4-O-Demethylisokadsurenin D (HCID 178743978)

기본 정보

CAS: 65527-31-3
표준 SMILES: C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C
InChIKey: WDPDGHCWVZXPFP-NBSNSOTFSA-N
분자식: C20H22O5
평균 분자량: 342.4 g/mol

개요

(1R)-7beta-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6alpha-methyl-5beta-allylbicyclo[3.2.1]oct-3-ene-2,8-dione has been reported in Ocotea porosa and Mespilodaphne veraguensis with data available.

이름 및 식별자

우선 이름: 4-O-Demethylisokadsurenin D
IUPAC: (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
영어명: (1R)-7β-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6α-methyl-5β-allylbicyclo[3.2.1]oct-3-ene-2,8-dione
분자식: C20H22O5
분자량: 342.39

이름 및 동의어

4-O-Demethylisokadsurenin D89104-59-6(1R)-7β-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6α-methyl-5β-allylbicyclo[3.2.1]oct-3-ene-2,8-dioneBicyclo[3.2.1]oct-3-ene-2,8-dione, 7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-(2-propenyl)-, [1R-(6-exo,7-endo)]- (9CI)

데이터베이스 식별자

CAS: 65527-31-3
Nikkaji: J131.901I

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 72.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 25
형식 전하: 0
복잡도: 609

물리화학적 성질

끓는 점: 519.687 · 519.687±50.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.245 · 1.245±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): 7.923 · 7.923±0.70(predicted)

화합물 노트

불러오는 중…