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

CAS Registry Number®

126006-70-0
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CAS Name

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

Molecular Formula

C25H31ClO6

Molecular Mass

462.96

Cite this Page

Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-methoxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2α,2aβ,4aα,7aα,7bβ)]-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=126006-70-0 (retrieved 2024-09-21) (CAS RN: 126006-70-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    132-136 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3/t14-,16+,19-,24-,25+/m1/s1

InChIKey

InChIKey=OFHJKWNSOIQOPB-JJYCJAGASA-N

SMILES

O(C)[C@@]12[C@@](C)([C@@]3([C@](C=C1C=O)(CC(C)(C)C3)[H])[H])C[C@H]2OC(=O)C4=C(C)C(Cl)=C(OC)C=C4O

Canonical SMILES

O=CC1=CC2CC(C)(C)CC2C3(C)CC(OC(=O)C4=C(O)C=C(OC)C(Cl)=C4C)C13OC

Other Names for this Substance

  • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-methoxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2α,2aβ,4aα,7aα,7bβ)]-
  • 1H-Cyclobut[e]indene, benzoic acid deriv.