52096-50-1
2-HYDROXY-7-O-METHYLSCILLASCILLIN
Name2-HYDROXY-7-O-METHYLSCILLASCILLIN
1Identification
【Name】
2-HYDROXY-7-O-METHYLSCILLASCILLIN
【CAS】
【MDL】
MFCD20260991
【English Synonyms】
【Formula】
C18 H14 O7
【MolWeight】
342.302
【Inchi】
InChI=1S/C18H14O7/c1-22-9-3-11(19)15-14(4-9)25-17(21)18(16(15)20)6-8-2-12-13(5-10(8)18)24-7-23-12/h2-5,17,19,21H,6-7H2,1H3/t17?,18-/m0/s1
【InChIKey】
InChIKey=HQNATRVFSYNBMS-ZVAWYAOSSA-N
【SMILES】
COc1cc(c2c(c1)OC([C@@]3(C2=O)Cc4c3cc5c(c4)OCO5)O)O
【MOL File】
2-HYDROXY-7-O-METHYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-HYDROXY-7-O-METHYLSCILLASCILLIN.cml