Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester

CAS Registry Number®

96684-80-9

CAS Name

Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester

Molecular Formula

C24H29ClO6

Molecular Mass

448.94

Cite this Page

Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=96684-80-9 (retrieved 2024-11-08) (CAS RN: 96684-80-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1

InChIKey

InChIKey=QETHRCCHQRWBIJ-OXKPQTCESA-N

SMILES

C[C@@]12[C@@](O)([C@H](OC(=O)C3=C(C)C(Cl)=C(OC)C=C3O)C1)C(C=O)=C[C@]4([C@@]2(CC(C)(C)C4)[H])[H]

Canonical SMILES

O=CC1=CC2CC(C)(C)CC2C3(C)CC(OC(=O)C4=C(O)C=C(OC)C(Cl)=C4C)C13O

Other Names for this Substance

  • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
  • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, (2α,2aβ,4aα,7aα,7bβ)-(+)-
  • Armillaridin
  • Armillaridine

CAS INSIGHTSTM
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