CASCARILLIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H32O7
Molecular Weight	408.4853
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@]1(C[C@@H](O)C3=COC=C3)C=O)OC(C)=O

InChI

InChIKey=ZOWKQQIGQBVKSV-BZLLESMPSA-N

InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H32O7
Molecular Weight	408.4853
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 8
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Patents

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:49:06 GMT 2025` Edited by `admin` on `Mon Mar 31 22:49:06 GMT 2025`
Record UNII	AQ7KPX1L65
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CASCARILLIN

Common Name

English

CASCARILLIN [MI]

Preferred Name

English

(1S,2S,3R,4AR,5R,6R,8AS)-3-(ACETYLOXY)-1-((2R)-2-(3-FURANYL)-2-HYDROXYETHYL)DECAHYDRO-5,6-DIHYDROXY-2,4A,5-TRIMETHYL-1-NAPHTHALENECARBOXALDEHYDE

Systematic Name

English

1-NAPHTHALENECARBOXALDEHYDE, 3-(ACETYLOXY)-1-((2R)-2-(3-FURANYL)-2-HYDROXYETHYL)DECAHYDRO-5,6-DIHYDROXY-2,4A,5-TRIMETHYL-, (1S,2S,3R,4AR,5R,6R,8AS)-

Systematic Name

English

Code System Code Type Description

CAS

10118-56-6