5-CHLOROISOROTIORIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H23ClO5
Molecular Weight	414.879
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@H](C)\C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1

InChI

InChIKey=QJSWSNAZIVGTFZ-UNSJDTSZSA-N

InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C23H23ClO5
Molecular Weight	414.879
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 17:34:46 GMT 2025` Edited by `admin` on `Tue Apr 01 17:34:46 GMT 2025`
Record UNII	AFB4KX29XT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

5-CHLOROISOROTIORIN

Common Name

English

(+)-5-CHLOROISOROTIORIN

Preferred Name

English

6H-FURO(2,3-H)-2-BENZOPYRAN-6,8(6AH)-DIONE, 9-ACETYL-5-CHLORO-3-(3,5-DIMETHYL-1,3-HEPTADIENYL)-6A-METHYL-, (R-(R*,S*-(E,E)))-

Systematic Name

English

6H-FURO(2,3-H)-2-BENZOPYRAN-6,8(6AH)-DIONE, 9-ACETYL-5-CHLORO-3-((1E,3E,5S)-3,5-DIMETHYL-1,3-HEPTADIENYL)-6A-METHYL-, (6AR)-

Systematic Name

English

ISOCHLOROROTIORIN

Common Name

English

Code System Code Type Description

FDA UNII

AFB4KX29XT

Created by admin on Tue Apr 01 17:34:46 GMT 2025 , Edited by admin on Tue Apr 01 17:34:46 GMT 2025

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PUBCHEM

10364495

Created by admin on Tue Apr 01 17:34:46 GMT 2025 , Edited by admin on Tue Apr 01 17:34:46 GMT 2025

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CAS

27527-41-9

Created by admin on Tue Apr 01 17:34:46 GMT 2025 , Edited by admin on Tue Apr 01 17:34:46 GMT 2025

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