[(2S,3S,4S,5R)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

Update Time: 2025-04-25 16:33:36

	Common Name	[(2S,3S,4S,5R)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate	English Name	[(2S,3S,4S,5R)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
	CAS NO.	N/A	Molecular Weight	516.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₅H₂₄O₁₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	[(2S,3S,4S,5R)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

Molecular Formula	C25H24O12
Molecular Weight	516.4
Exact Mass	516.12677620
LogP	2.40
Standard SMILES	CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O
Canonical SMILES	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C
Isomeric SMILES	C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C
Standard InChI Identifier	InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25?/m0/s1
Standard InChI Key	SXOZSDJHGMAEGZ-UXXPDWERSA-N
Compound Complexity	909.00
computational chemistry	Hydrogen Bond Acceptor Count：12 Hydrogen Bond Donor Count：4 Rotatable Bond Count：7 Heavy Atom Count：37 Total Chiral Atom Count：5 Defined Chiral Atom Count：4 Undefined Chiral Atom Count：1 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：516.12677620