SCH-202596

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H22Cl2O12
Molecular Weight	585.341
Optical Activity	( + )
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OC2=C3C(=O)[C@@]4(OC3=C(Cl)C(C)=C2Cl)C(OC)=CC(=O)C=C4C(=O)OC

InChI

InChIKey=LNGFWDFUPRZMJI-VEHFIHCQSA-N

InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H22Cl2O12
Molecular Weight	585.341
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:30:10 GMT 2023` Edited by `admin` on `Sat Dec 16 17:30:10 GMT 2023`
Record UNII	8Q8NDZ467M
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SCH-202596

Code

English

SCH-202,596

Code

English

Spiro[benzofuran-2(3H),1′-[2,5]cyclohexadiene]-2′-carboxylic acid, 5,7-dichloro-6′-methoxy-6-methyl-3,4′-dioxo-4-[[4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]-, methyl ester, [1α(S*),4β,5β,6α]-(+)-

Systematic Name

English

Spiro[benzofuran-2(3H),1′-[2,5]cyclohexadiene]-2′-carboxylic acid, 5,7-dichloro-6′-methoxy-6-methyl-3,4′-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]-, methyl ester, (1′S)-rel-(+)-

Systematic Name

English

rel-(+)-Methyl (1′S)-5,7-dichloro-6′-methoxy-6-methyl-3,4′-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]spiro[benzofuran-2(3H),1′-[2,5]cyclohexadiene]-2′-carboxylate

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID401032022